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/CAV1-853cb806/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1-853cb806/inputs/seq.fa: 2 curr_seq: _GCAACAAUUUAUGAAUUGAUU_ curr_seq: _UCAAUUCAUAAAUUGUUGCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAACAAUUUAUGAAUUGAUU chainId: B, chainSeq: UCAAUUCAUAAAUUGUUGCUG 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/CAV1-853cb806/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1-853cb806/inputs/seq.fa: 2 curr_seq: _GCAACAAUUUAUGAAUUGAUU_ curr_seq: _UCAAUUCAUAAAUUGUUGCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAACAAUUUAUGAAUUGAUU chainId: B, chainSeq: UCAAUUCAUAAAUUGUUGCUG 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/CAV1-853cb806/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1-853cb806/inputs/seq.fa: 2 curr_seq: _GCAACAAUUUAUGAAUUGAUU_ curr_seq: _UCAAUUCAUAAAUUGUUGCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAACAAUUUAUGAAUUGAUU chainId: B, chainSeq: UCAAUUCAUAAAUUGUUGCUG 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/CAV1-853cb806/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1-853cb806/inputs/seq.fa: 2 curr_seq: _GCAACAAUUUAUGAAUUGAUU_ curr_seq: _UCAAUUCAUAAAUUGUUGCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAACAAUUUAUGAAUUGAUU chainId: B, chainSeq: UCAAUUCAUAAAUUGUUGCUG 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/CAV1-853cb806/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1-853cb806/inputs/seq.fa: 2 curr_seq: _GCAACAAUUUAUGAAUUGAUU_ curr_seq: _UCAAUUCAUAAAUUGUUGCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAACAAUUUAUGAAUUGAUU chainId: B, chainSeq: UCAAUUCAUAAAUUGUUGCUG 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/CAV1-853cb806/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1-853cb806/inputs/seq.fa: 2 curr_seq: _GCAACAAUUUAUGAAUUGAUU_ curr_seq: _UCAAUUCAUAAAUUGUUGCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAACAAUUUAUGAAUUGAUU chainId: B, chainSeq: UCAAUUCAUAAAUUGUUGCUG 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/CAV1-853cb806/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1-853cb806/inputs/seq.fa: 2 curr_seq: _GCAACAAUUUAUGAAUUGAUU_ curr_seq: _UCAAUUCAUAAAUUGUUGCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAACAAUUUAUGAAUUGAUU chainId: B, chainSeq: UCAAUUCAUAAAUUGUUGCUG 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/CAV1-853cb806/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1-853cb806/inputs/seq.fa: 2 curr_seq: _GCAACAAUUUAUGAAUUGAUU_ curr_seq: _UCAAUUCAUAAAUUGUUGCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAACAAUUUAUGAAUUGAUU chainId: B, chainSeq: UCAAUUCAUAAAUUGUUGCUG 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/CAV1-853cb806/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1-853cb806/inputs/seq.fa: 2 curr_seq: _GCAACAAUUUAUGAAUUGAUU_ curr_seq: _UCAAUUCAUAAAUUGUUGCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAACAAUUUAUGAAUUGAUU chainId: B, chainSeq: UCAAUUCAUAAAUUGUUGCUG 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/CAV1-853cb806/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CAV1-853cb806/inputs/seq.fa: 2 curr_seq: _GCAACAAUUUAUGAAUUGAUU_ curr_seq: _UCAAUUCAUAAAUUGUUGCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAACAAUUUAUGAAUUGAUU chainId: B, chainSeq: UCAAUUCAUAAAUUGUUGCUG 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: 644.648411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.648411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.723321 (E_RNA) where: Base-Base interactions energy: 0.927 where: short stacking energy: 0.927 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: 745.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 62.621 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 644.648411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.648411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.723321 (E_RNA) where: Base-Base interactions energy: 0.927 where: short stacking energy: 0.927 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: 745.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 62.621 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 644.648411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.648411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.723321 (E_RNA) where: Base-Base interactions energy: 0.927 where: short stacking energy: 0.927 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: 745.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 62.621 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 644.648411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.648411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.723321 (E_RNA) where: Base-Base interactions energy: 0.927 where: short stacking energy: 0.927 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: 745.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 62.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 644.648411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.648411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.723321 (E_RNA) where: Base-Base interactions energy: 0.927 where: short stacking energy: 0.927 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: 745.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 62.621 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 644.648411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.648411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.723321 (E_RNA) where: Base-Base interactions energy: 0.927 where: short stacking energy: 0.927 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: 745.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 62.621 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 644.648411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.648411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.723321 (E_RNA) where: Base-Base interactions energy: 0.927 where: short stacking energy: 0.927 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: 745.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 62.621 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 644.648411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.648411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.723321 (E_RNA) where: Base-Base interactions energy: 0.927 where: short stacking energy: 0.927 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: 745.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 62.621 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 644.648411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.648411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.723321 (E_RNA) where: Base-Base interactions energy: 0.927 where: short stacking energy: 0.927 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: 745.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 62.621 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 644.648411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 644.648411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.723321 (E_RNA) where: Base-Base interactions energy: 0.927 where: short stacking energy: 0.927 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: 745.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 62.621 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -343.442891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.442891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.067507 (E_RNA) where: Base-Base interactions energy: -235.195 where: short stacking energy: -77.339 Base-Backbone interact. energy: -0.171 local terms energy: -117.530682 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -24.834 Dist. restrs. and SS energy: 8.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -338.192897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.192897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.229716 (E_RNA) where: Base-Base interactions energy: -235.136 where: short stacking energy: -69.459 Base-Backbone interact. energy: -0.316 local terms energy: -111.271675 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -310.562753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.562753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.695680 (E_RNA) where: Base-Base interactions energy: -202.871 where: short stacking energy: -62.797 Base-Backbone interact. energy: -0.509 local terms energy: -118.725171 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.410 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -306.654348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.654348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.928882 (E_RNA) where: Base-Base interactions energy: -215.630 where: short stacking energy: -72.143 Base-Backbone interact. energy: -1.589 local terms energy: -96.727874 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -322.433254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.433254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.373873 (E_RNA) where: Base-Base interactions energy: -233.534 where: short stacking energy: -83.291 Base-Backbone interact. energy: -0.473 local terms energy: -98.367268 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -16.505 Dist. restrs. and SS energy: 9.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -316.807607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.807607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.927670 (E_RNA) where: Base-Base interactions energy: -219.461 where: short stacking energy: -73.359 Base-Backbone interact. energy: -0.913 local terms energy: -110.720499 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -18.541 Dist. restrs. and SS energy: 12.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -289.986782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.986782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.849706 (E_RNA) where: Base-Base interactions energy: -204.039 where: short stacking energy: -74.838 Base-Backbone interact. energy: -0.229 local terms energy: -98.581946 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 12.863 (S_DIST_RNA) chem. 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: -248.339518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.339518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.783674 (E_RNA) where: Base-Base interactions energy: -170.143 where: short stacking energy: -63.407 Base-Backbone interact. energy: -0.474 local terms energy: -95.594277 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: 17.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -300.303263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.303263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.578066 (E_RNA) where: Base-Base interactions energy: -207.836 where: short stacking energy: -75.664 Base-Backbone interact. energy: 0.752 local terms energy: -104.504443 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -22.543 Dist. restrs. and SS energy: 11.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -336.614811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.614811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.484032 (E_RNA) where: Base-Base interactions energy: -259.740 where: short stacking energy: -91.293 Base-Backbone interact. energy: -0.042 local terms energy: -83.702242 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -9.435 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 6.869 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -410.397175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.397175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.462086 (E_RNA) where: Base-Base interactions energy: -284.595 where: short stacking energy: -100.509 Base-Backbone interact. energy: -0.523 local terms energy: -129.648318 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -342.385564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.385564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.805875 (E_RNA) where: Base-Base interactions energy: -231.364 where: short stacking energy: -71.384 Base-Backbone interact. energy: -0.262 local terms energy: -117.180062 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -13.029 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -342.127940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.127940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.930647 (E_RNA) where: Base-Base interactions energy: -238.980 where: short stacking energy: -81.425 Base-Backbone interact. energy: -0.199 local terms energy: -106.752122 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -20.622 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -340.247250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.247250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.573216 (E_RNA) where: Base-Base interactions energy: -245.595 where: short stacking energy: -81.082 Base-Backbone interact. energy: -0.864 local terms energy: -101.113949 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -18.391 Dist. restrs. and SS energy: 7.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -293.024221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.024221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.595065 (E_RNA) where: Base-Base interactions energy: -205.469 where: short stacking energy: -76.925 Base-Backbone interact. energy: -0.430 local terms energy: -102.703389 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -18.141 Dist. restrs. and SS energy: 15.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -370.982164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.982164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.998761 (E_RNA) where: Base-Base interactions energy: -265.021 where: short stacking energy: -85.432 Base-Backbone interact. energy: -0.047 local terms energy: -110.931180 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 5.017 (S_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: -355.409105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.409105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.452292 (E_RNA) where: Base-Base interactions energy: -265.303 where: short stacking energy: -95.030 Base-Backbone interact. energy: -0.808 local terms energy: -92.341829 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -11.930 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -370.850652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.850652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.462564 (E_RNA) where: Base-Base interactions energy: -271.233 where: short stacking energy: -93.357 Base-Backbone interact. energy: -0.054 local terms energy: -105.360306 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -268.787979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.787979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.119825 (E_RNA) where: Base-Base interactions energy: -191.744 where: short stacking energy: -75.897 Base-Backbone interact. energy: 1.548 local terms energy: -95.923939 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 17.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -392.963819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.963819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.645452 (E_RNA) where: Base-Base interactions energy: -300.504 where: short stacking energy: -103.210 Base-Backbone interact. energy: 0.940 local terms energy: -97.081786 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -10.344 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -404.858832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.858832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.340140 (E_RNA) where: Base-Base interactions energy: -283.798 where: short stacking energy: -105.055 Base-Backbone interact. energy: -0.506 local terms energy: -127.176234 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -411.103603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.103603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.422222 (E_RNA) where: Base-Base interactions energy: -288.448 where: short stacking energy: -101.734 Base-Backbone interact. energy: -1.141 local terms energy: -124.832952 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -25.207 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -400.767640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.767640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.547921 (E_RNA) where: Base-Base interactions energy: -286.828 where: short stacking energy: -103.010 Base-Backbone interact. energy: -0.813 local terms energy: -119.708613 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -26.722 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -348.352385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.352385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.930329 (E_RNA) where: Base-Base interactions energy: -260.163 where: short stacking energy: -82.700 Base-Backbone interact. energy: -0.159 local terms energy: -98.608648 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 10.578 (S_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: -405.498068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.498068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.136313 (E_RNA) where: Base-Base interactions energy: -290.701 where: short stacking energy: -102.357 Base-Backbone interact. energy: -0.098 local terms energy: -120.337701 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -28.031 Dist. restrs. and SS energy: 5.638 (S_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: -345.854500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.854500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.269037 (E_RNA) where: Base-Base interactions energy: -259.521 where: short stacking energy: -86.032 Base-Backbone interact. energy: -0.242 local terms energy: -93.638236 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -11.779 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -367.987158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.987158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.996446 (E_RNA) where: Base-Base interactions energy: -257.671 where: short stacking energy: -95.582 Base-Backbone interact. energy: -0.026 local terms energy: -115.299052 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -323.673412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.673412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.029266 (E_RNA) where: Base-Base interactions energy: -230.745 where: short stacking energy: -73.502 Base-Backbone interact. energy: -0.115 local terms energy: -100.168780 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -21.999 Dist. restrs. and SS energy: 7.356 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -406.297351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.297351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.712860 (E_RNA) where: Base-Base interactions energy: -281.483 where: short stacking energy: -104.642 Base-Backbone interact. energy: -0.949 local terms energy: -128.280123 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -295.506637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.506637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.871811 (E_RNA) where: Base-Base interactions energy: -216.600 where: short stacking energy: -85.137 Base-Backbone interact. energy: -0.611 local terms energy: -98.432753 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -20.925 Dist. restrs. and SS energy: 17.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.773 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -416.306116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.306116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.664222 (E_RNA) where: Base-Base interactions energy: -299.988 where: short stacking energy: -112.303 Base-Backbone interact. energy: -0.400 local terms energy: -122.276213 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -407.697059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.697059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.446520 (E_RNA) where: Base-Base interactions energy: -291.418 where: short stacking energy: -97.052 Base-Backbone interact. energy: -0.713 local terms energy: -120.315161 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -409.961109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.961109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.447789 (E_RNA) where: Base-Base interactions energy: -291.693 where: short stacking energy: -102.428 Base-Backbone interact. energy: -0.481 local terms energy: -123.273436 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -445.927825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.927825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.233588 (E_RNA) where: Base-Base interactions energy: -319.962 where: short stacking energy: -109.207 Base-Backbone interact. energy: -0.139 local terms energy: -132.133237 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 6.306 (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: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -409.592116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.592116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.866388 (E_RNA) where: Base-Base interactions energy: -287.585 where: short stacking energy: -93.176 Base-Backbone interact. energy: -1.000 local terms energy: -123.459218 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -367.957316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.957316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.896793 (E_RNA) where: Base-Base interactions energy: -270.110 where: short stacking energy: -81.177 Base-Backbone interact. energy: -0.065 local terms energy: -99.721741 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -1.226 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -361.456861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.456861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.385317 (E_RNA) where: Base-Base interactions energy: -272.027 where: short stacking energy: -93.395 Base-Backbone interact. energy: 0.388 local terms energy: -100.746499 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 10.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -393.535324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.535324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.995868 (E_RNA) where: Base-Base interactions energy: -286.081 where: short stacking energy: -102.943 Base-Backbone interact. energy: 1.033 local terms energy: -113.947783 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -28.505 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -336.375906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.375906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.300360 (E_RNA) where: Base-Base interactions energy: -243.796 where: short stacking energy: -86.925 Base-Backbone interact. energy: -1.600 local terms energy: -103.234437 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 10.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -362.513950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.513950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.231883 (E_RNA) where: Base-Base interactions energy: -265.908 where: short stacking energy: -100.298 Base-Backbone interact. energy: -0.920 local terms energy: -103.356929 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -415.888031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.888031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.672490 (E_RNA) where: Base-Base interactions energy: -290.009 where: short stacking energy: -93.858 Base-Backbone interact. energy: -0.828 local terms energy: -127.835178 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -424.677001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.677001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.636060 (E_RNA) where: Base-Base interactions energy: -303.024 where: short stacking energy: -98.956 Base-Backbone interact. energy: 1.519 local terms energy: -125.130787 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. 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: -440.123112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.123112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.981388 (E_RNA) where: Base-Base interactions energy: -315.788 where: short stacking energy: -111.235 Base-Backbone interact. energy: -0.048 local terms energy: -129.145395 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -403.073761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.073761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.457623 (E_RNA) where: Base-Base interactions energy: -282.075 where: short stacking energy: -99.073 Base-Backbone interact. energy: -0.161 local terms energy: -125.221923 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -401.818888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.818888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.608142 (E_RNA) where: Base-Base interactions energy: -296.520 where: short stacking energy: -93.218 Base-Backbone interact. energy: -0.151 local terms energy: -106.936377 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -388.700853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.700853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.820631 (E_RNA) where: Base-Base interactions energy: -276.834 where: short stacking energy: -89.894 Base-Backbone interact. energy: -0.020 local terms energy: -113.966312 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -411.530178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.530178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.409885 (E_RNA) where: Base-Base interactions energy: -298.250 where: short stacking energy: -119.866 Base-Backbone interact. energy: -0.066 local terms energy: -119.650359 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 5.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -398.545405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.545405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.252679 (E_RNA) where: Base-Base interactions energy: -294.092 where: short stacking energy: -93.361 Base-Backbone interact. energy: 1.816 local terms energy: -110.976594 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -393.764318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.764318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.351597 (E_RNA) where: Base-Base interactions energy: -294.998 where: short stacking energy: -98.425 Base-Backbone interact. energy: -0.277 local terms energy: -103.002866 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -341.633173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.633173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.924683 (E_RNA) where: Base-Base interactions energy: -242.691 where: short stacking energy: -86.609 Base-Backbone interact. energy: 0.017 local terms energy: -109.250818 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 10.292 (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: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -415.973136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.973136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.836144 (E_RNA) where: Base-Base interactions energy: -293.183 where: short stacking energy: -99.836 Base-Backbone interact. energy: -0.395 local terms energy: -126.736449 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -457.906876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.906876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.812635 (E_RNA) where: Base-Base interactions energy: -334.686 where: short stacking energy: -117.874 Base-Backbone interact. energy: -0.085 local terms energy: -126.042023 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -422.989559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.989559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.154346 (E_RNA) where: Base-Base interactions energy: -297.859 where: short stacking energy: -96.879 Base-Backbone interact. energy: 0.418 local terms energy: -126.713350 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -24.679 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: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -428.647177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.647177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.864137 (E_RNA) where: Base-Base interactions energy: -311.239 where: short stacking energy: -111.400 Base-Backbone interact. energy: -0.155 local terms energy: -122.053171 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -28.732 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -383.232893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.232893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.566020 (E_RNA) where: Base-Base interactions energy: -274.205 where: short stacking energy: -101.859 Base-Backbone interact. energy: -0.546 local terms energy: -116.815152 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -25.945 Dist. restrs. and SS energy: 8.333 (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: 7 Temperature: 1.150000 Total energy: -424.100142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.100142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.867216 (E_RNA) where: Base-Base interactions energy: -308.210 where: short stacking energy: -109.815 Base-Backbone interact. energy: 0.893 local terms energy: -120.549748 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -358.106757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.106757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.815050 (E_RNA) where: Base-Base interactions energy: -263.086 where: short stacking energy: -90.670 Base-Backbone interact. energy: -0.241 local terms energy: -109.487959 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -24.829 Dist. restrs. and SS energy: 14.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -417.889374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.889374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.622192 (E_RNA) where: Base-Base interactions energy: -306.031 where: short stacking energy: -107.272 Base-Backbone interact. energy: -0.195 local terms energy: -114.396374 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -27.885 Dist. restrs. and SS energy: 2.733 (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: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -393.465023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.465023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.374139 (E_RNA) where: Base-Base interactions energy: -279.552 where: short stacking energy: -99.928 Base-Backbone interact. energy: -0.152 local terms energy: -120.670545 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -300.670594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.670594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.300259 (E_RNA) where: Base-Base interactions energy: -228.193 where: short stacking energy: -84.891 Base-Backbone interact. energy: -0.798 local terms energy: -80.308823 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: 0.576 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 8.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -460.370245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.370245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.418322 (E_RNA) where: Base-Base interactions energy: -332.121 where: short stacking energy: -114.065 Base-Backbone interact. energy: -0.008 local terms energy: -129.290138 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -31.474 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: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -398.749392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.749392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.359983 (E_RNA) where: Base-Base interactions energy: -283.232 where: short stacking energy: -102.839 Base-Backbone interact. energy: -0.620 local terms energy: -118.508528 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 3.611 (S_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: 8 Temperature: 1.000000 Total energy: -438.149236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.149236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.033378 (E_RNA) where: Base-Base interactions energy: -317.291 where: short stacking energy: -112.832 Base-Backbone interact. energy: -0.234 local terms energy: -124.508185 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -27.819 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -413.246496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.246496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.269718 (E_RNA) where: Base-Base interactions energy: -299.135 where: short stacking energy: -91.325 Base-Backbone interact. energy: -0.928 local terms energy: -115.206619 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -28.181 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: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -431.950741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.950741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.515814 (E_RNA) where: Base-Base interactions energy: -307.184 where: short stacking energy: -105.099 Base-Backbone interact. energy: -0.112 local terms energy: -126.220218 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 1.565 (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: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -401.434955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.434955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.968350 (E_RNA) where: Base-Base interactions energy: -282.488 where: short stacking energy: -106.683 Base-Backbone interact. energy: 3.016 local terms energy: -124.495880 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -31.824 Dist. restrs. and SS energy: 2.533 (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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -431.685292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.685292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.468265 (E_RNA) where: Base-Base interactions energy: -312.798 where: short stacking energy: -108.591 Base-Backbone interact. energy: -0.582 local terms energy: -120.088924 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -360.910023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.910023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.624465 (E_RNA) where: Base-Base interactions energy: -260.032 where: short stacking energy: -101.504 Base-Backbone interact. energy: -0.617 local terms energy: -114.975725 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 14.714 (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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -424.768061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.768061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.055800 (E_RNA) where: Base-Base interactions energy: -307.664 where: short stacking energy: -111.653 Base-Backbone interact. energy: -0.111 local terms energy: -119.280156 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -34.812 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: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -339.224427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.224427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.544020 (E_RNA) where: Base-Base interactions energy: -241.207 where: short stacking energy: -93.429 Base-Backbone interact. energy: -0.216 local terms energy: -109.121034 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: 11.320 (S_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: -479.719422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.719422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.614158 (E_RNA) where: Base-Base interactions energy: -336.415 where: short stacking energy: -117.406 Base-Backbone interact. energy: -0.483 local terms energy: -145.715365 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 2.895 (S_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: 9 Temperature: 0.950000 Total energy: -443.630174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.630174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.727361 (E_RNA) where: Base-Base interactions energy: -322.500 where: short stacking energy: -116.951 Base-Backbone interact. energy: -0.264 local terms energy: -128.963301 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 8.097 (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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -390.973038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.973038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.051271 (E_RNA) where: Base-Base interactions energy: -283.248 where: short stacking energy: -101.949 Base-Backbone interact. energy: -1.441 local terms energy: -114.363132 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 8.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -439.966356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.966356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.784851 (E_RNA) where: Base-Base interactions energy: -308.810 where: short stacking energy: -117.496 Base-Backbone interact. energy: -0.047 local terms energy: -132.927853 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -405.009168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.009168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.763818 (E_RNA) where: Base-Base interactions energy: -307.895 where: short stacking energy: -107.266 Base-Backbone interact. energy: -0.804 local terms energy: -100.064067 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -406.080688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.080688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.093522 (E_RNA) where: Base-Base interactions energy: -291.101 where: short stacking energy: -109.932 Base-Backbone interact. energy: -0.747 local terms energy: -118.245788 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -25.117 Dist. restrs. and SS energy: 4.013 (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: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -426.946767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.946767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.554655 (E_RNA) where: Base-Base interactions energy: -301.712 where: short stacking energy: -117.366 Base-Backbone interact. energy: -0.886 local terms energy: -132.448016 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 7.608 (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: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -437.018214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.018214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.683528 (E_RNA) where: Base-Base interactions energy: -311.574 where: short stacking energy: -111.658 Base-Backbone interact. energy: -0.086 local terms energy: -128.023272 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -355.445419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.445419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.587366 (E_RNA) where: Base-Base interactions energy: -249.610 where: short stacking energy: -87.947 Base-Backbone interact. energy: 3.307 local terms energy: -116.283755 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -26.816 Dist. restrs. and SS energy: 7.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -299.662872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.662872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.480692 (E_RNA) where: Base-Base interactions energy: -206.262 where: short stacking energy: -64.245 Base-Backbone interact. energy: -0.618 local terms energy: -102.600302 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 9.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -470.986761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.986761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.343282 (E_RNA) where: Base-Base interactions energy: -338.360 where: short stacking energy: -116.360 Base-Backbone interact. energy: -0.015 local terms energy: -136.968476 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 4.357 (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: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -450.349905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.349905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.173764 (E_RNA) where: Base-Base interactions energy: -324.714 where: short stacking energy: -113.502 Base-Backbone interact. energy: 1.100 local terms energy: -132.559249 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -29.705 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -451.191892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.191892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.654652 (E_RNA) where: Base-Base interactions energy: -331.468 where: short stacking energy: -121.598 Base-Backbone interact. energy: -0.089 local terms energy: -126.097669 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -386.726324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.726324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.256842 (E_RNA) where: Base-Base interactions energy: -281.638 where: short stacking energy: -98.791 Base-Backbone interact. energy: -0.654 local terms energy: -113.964803 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -23.000 Dist. restrs. and SS energy: 9.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -413.587894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.587894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.114505 (E_RNA) where: Base-Base interactions energy: -298.887 where: short stacking energy: -108.739 Base-Backbone interact. energy: 0.296 local terms energy: -117.524133 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -387.134954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.134954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.682107 (E_RNA) where: Base-Base interactions energy: -279.559 where: short stacking energy: -90.601 Base-Backbone interact. energy: 0.175 local terms energy: -113.468440 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -30.626 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -446.868871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.868871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.435369 (E_RNA) where: Base-Base interactions energy: -318.993 where: short stacking energy: -114.876 Base-Backbone interact. energy: -0.126 local terms energy: -130.316337 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -419.072074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.072074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.928432 (E_RNA) where: Base-Base interactions energy: -290.084 where: short stacking energy: -103.520 Base-Backbone interact. energy: 1.028 local terms energy: -135.871764 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 5.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -324.866255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.866255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.214839 (E_RNA) where: Base-Base interactions energy: -230.262 where: short stacking energy: -86.094 Base-Backbone interact. energy: -0.033 local terms energy: -100.920099 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -317.212288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.212288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.479992 (E_RNA) where: Base-Base interactions energy: -230.210 where: short stacking energy: -78.790 Base-Backbone interact. energy: -0.721 local terms energy: -98.549134 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -10.886 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -22.031 Dist. restrs. and SS energy: 12.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -469.610695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.610695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.007143 (E_RNA) where: Base-Base interactions energy: -332.041 where: short stacking energy: -107.519 Base-Backbone interact. energy: -0.030 local terms energy: -139.651481 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -467.282272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.282272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.230386 (E_RNA) where: Base-Base interactions energy: -323.390 where: short stacking energy: -120.995 Base-Backbone interact. energy: -0.003 local terms energy: -145.837504 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -436.739159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.739159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.956752 (E_RNA) where: Base-Base interactions energy: -307.705 where: short stacking energy: -115.817 Base-Backbone interact. energy: -0.781 local terms energy: -134.470689 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -31.657 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -436.043076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.043076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.180364 (E_RNA) where: Base-Base interactions energy: -309.381 where: short stacking energy: -109.286 Base-Backbone interact. energy: -0.041 local terms energy: -128.758035 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 2.137 (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: 11 Temperature: 1.100000 Total energy: -398.859127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.859127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.398127 (E_RNA) where: Base-Base interactions energy: -302.724 where: short stacking energy: -113.956 Base-Backbone interact. energy: -0.909 local terms energy: -104.212048 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -26.015 Dist. restrs. and SS energy: 8.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -455.361440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.361440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.916120 (E_RNA) where: Base-Base interactions energy: -328.645 where: short stacking energy: -115.477 Base-Backbone interact. energy: -0.303 local terms energy: -128.967999 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -367.598712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.598712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.029995 (E_RNA) where: Base-Base interactions energy: -275.409 where: short stacking energy: -85.421 Base-Backbone interact. energy: 4.214 local terms energy: -102.705689 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -425.161096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.161096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.525637 (E_RNA) where: Base-Base interactions energy: -293.866 where: short stacking energy: -111.205 Base-Backbone interact. energy: -0.904 local terms energy: -133.755166 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -32.557 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: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -370.302040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.302040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.380058 (E_RNA) where: Base-Base interactions energy: -280.038 where: short stacking energy: -100.163 Base-Backbone interact. energy: -0.289 local terms energy: -96.052932 where: bonds (distance) C4'-P energy: -10.333 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -334.923395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.923395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.150740 (E_RNA) where: Base-Base interactions energy: -249.293 where: short stacking energy: -85.532 Base-Backbone interact. energy: 9.938 local terms energy: -101.795991 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -472.723755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.723755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.701996 (E_RNA) where: Base-Base interactions energy: -342.591 where: short stacking energy: -116.443 Base-Backbone interact. energy: -0.050 local terms energy: -131.238110 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -465.709621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.709621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.252967 (E_RNA) where: Base-Base interactions energy: -334.908 where: short stacking energy: -123.759 Base-Backbone interact. energy: 1.814 local terms energy: -135.159002 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -443.448445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.448445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.100993 (E_RNA) where: Base-Base interactions energy: -316.267 where: short stacking energy: -106.648 Base-Backbone interact. energy: -0.223 local terms energy: -128.610949 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -436.475005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.475005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.737671 (E_RNA) where: Base-Base interactions energy: -332.081 where: short stacking energy: -118.614 Base-Backbone interact. energy: -0.526 local terms energy: -108.130310 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -478.608866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.608866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.584897 (E_RNA) where: Base-Base interactions energy: -355.430 where: short stacking energy: -124.418 Base-Backbone interact. energy: 0.008 local terms energy: -126.163689 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -398.806146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.806146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.289979 (E_RNA) where: Base-Base interactions energy: -289.899 where: short stacking energy: -111.034 Base-Backbone interact. energy: -1.310 local terms energy: -116.081370 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 8.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -412.485434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.485434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.073573 (E_RNA) where: Base-Base interactions energy: -296.893 where: short stacking energy: -107.304 Base-Backbone interact. energy: -0.860 local terms energy: -125.320635 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -30.641 Dist. restrs. and SS energy: 10.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -373.962599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.962599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.530335 (E_RNA) where: Base-Base interactions energy: -266.256 where: short stacking energy: -94.376 Base-Backbone interact. energy: 0.749 local terms energy: -114.023534 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 5.568 (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: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -444.477566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.477566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.827244 (E_RNA) where: Base-Base interactions energy: -321.212 where: short stacking energy: -122.444 Base-Backbone interact. energy: -0.581 local terms energy: -124.034001 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -334.859628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.859628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.855190 (E_RNA) where: Base-Base interactions energy: -238.780 where: short stacking energy: -82.678 Base-Backbone interact. energy: -0.550 local terms energy: -106.525553 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 10.996 (S_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: -471.114890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.114890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.601039 (E_RNA) where: Base-Base interactions energy: -339.220 where: short stacking energy: -119.238 Base-Backbone interact. energy: -0.033 local terms energy: -133.347941 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -33.205 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: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -461.892201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.892201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.716434 (E_RNA) where: Base-Base interactions energy: -330.077 where: short stacking energy: -129.872 Base-Backbone interact. energy: 0.290 local terms energy: -134.929221 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -415.043968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.043968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.852215 (E_RNA) where: Base-Base interactions energy: -288.501 where: short stacking energy: -112.976 Base-Backbone interact. energy: -0.015 local terms energy: -135.336641 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -34.187 Dist. restrs. and SS energy: 8.808 (S_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: -470.715533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.715533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.783301 (E_RNA) where: Base-Base interactions energy: -333.804 where: short stacking energy: -113.987 Base-Backbone interact. energy: -1.193 local terms energy: -138.786142 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -446.868803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.868803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.306905 (E_RNA) where: Base-Base interactions energy: -318.709 where: short stacking energy: -113.819 Base-Backbone interact. energy: -0.149 local terms energy: -130.448634 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -419.709952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.709952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.742867 (E_RNA) where: Base-Base interactions energy: -299.014 where: short stacking energy: -108.811 Base-Backbone interact. energy: -0.508 local terms energy: -126.220816 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 6.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -411.534164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.534164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.398457 (E_RNA) where: Base-Base interactions energy: -299.367 where: short stacking energy: -109.837 Base-Backbone interact. energy: 0.714 local terms energy: -119.745445 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -31.352 Dist. restrs. and SS energy: 6.864 (S_DIST_RNA) chem. 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: -447.702725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.702725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.070938 (E_RNA) where: Base-Base interactions energy: -326.065 where: short stacking energy: -125.972 Base-Backbone interact. energy: 1.180 local terms energy: -125.185685 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -345.724141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.724141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.313940 (E_RNA) where: Base-Base interactions energy: -250.771 where: short stacking energy: -90.297 Base-Backbone interact. energy: -2.204 local terms energy: -100.433935 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -319.655533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.655533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.659127 (E_RNA) where: Base-Base interactions energy: -232.858 where: short stacking energy: -84.790 Base-Backbone interact. energy: 0.332 local terms energy: -94.133439 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -22.596 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -464.380188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.380188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.381427 (E_RNA) where: Base-Base interactions energy: -329.356 where: short stacking energy: -128.484 Base-Backbone interact. energy: -0.606 local terms energy: -138.419177 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 4.001 (S_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: 14 Temperature: 0.950000 Total energy: -462.569094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.569094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.355099 (E_RNA) where: Base-Base interactions energy: -326.513 where: short stacking energy: -108.408 Base-Backbone interact. energy: -0.046 local terms energy: -138.796037 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -480.673689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.673689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.825041 (E_RNA) where: Base-Base interactions energy: -338.990 where: short stacking energy: -127.944 Base-Backbone interact. energy: 2.436 local terms energy: -146.271122 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -432.052763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.052763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.781478 (E_RNA) where: Base-Base interactions energy: -303.666 where: short stacking energy: -117.762 Base-Backbone interact. energy: -0.045 local terms energy: -132.070552 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -460.149779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.149779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.421606 (E_RNA) where: Base-Base interactions energy: -333.410 where: short stacking energy: -121.268 Base-Backbone interact. energy: 0.190 local terms energy: -129.201115 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -31.042 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: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -436.390555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.390555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.306204 (E_RNA) where: Base-Base interactions energy: -314.240 where: short stacking energy: -113.817 Base-Backbone interact. energy: -0.091 local terms energy: -124.008270 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -463.256452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.256452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.244817 (E_RNA) where: Base-Base interactions energy: -337.514 where: short stacking energy: -127.838 Base-Backbone interact. energy: -0.711 local terms energy: -129.019778 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -390.450478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.450478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.191864 (E_RNA) where: Base-Base interactions energy: -287.440 where: short stacking energy: -104.963 Base-Backbone interact. energy: 0.993 local terms energy: -107.744934 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -5.495 tors. eta vs tors. theta energy: -30.175 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: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -355.343757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.343757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.009288 (E_RNA) where: Base-Base interactions energy: -252.435 where: short stacking energy: -88.532 Base-Backbone interact. energy: 1.637 local terms energy: -109.211630 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -24.412 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -388.778652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.778652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.528766 (E_RNA) where: Base-Base interactions energy: -295.112 where: short stacking energy: -104.931 Base-Backbone interact. energy: 0.421 local terms energy: -101.837899 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 7.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -464.026050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.026050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.444121 (E_RNA) where: Base-Base interactions energy: -340.759 where: short stacking energy: -127.631 Base-Backbone interact. energy: -0.009 local terms energy: -126.675902 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -490.449042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.449042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.666732 (E_RNA) where: Base-Base interactions energy: -353.882 where: short stacking energy: -129.786 Base-Backbone interact. energy: -0.095 local terms energy: -137.689589 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 1.218 (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: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -458.974762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.974762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.830825 (E_RNA) where: Base-Base interactions energy: -327.586 where: short stacking energy: -111.259 Base-Backbone interact. energy: -0.783 local terms energy: -133.461282 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 2.856 (S_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: -462.674211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.674211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.683315 (E_RNA) where: Base-Base interactions energy: -324.601 where: short stacking energy: -123.258 Base-Backbone interact. energy: -0.142 local terms energy: -140.940235 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -434.309550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.309550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.631436 (E_RNA) where: Base-Base interactions energy: -305.901 where: short stacking energy: -118.299 Base-Backbone interact. energy: -0.059 local terms energy: -134.671812 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -463.246872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.246872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.026673 (E_RNA) where: Base-Base interactions energy: -340.279 where: short stacking energy: -129.153 Base-Backbone interact. energy: -0.813 local terms energy: -123.934244 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -445.193100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.193100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.799449 (E_RNA) where: Base-Base interactions energy: -325.551 where: short stacking energy: -120.151 Base-Backbone interact. energy: 0.865 local terms energy: -126.825197 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -349.844131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.844131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.808850 (E_RNA) where: Base-Base interactions energy: -240.689 where: short stacking energy: -92.823 Base-Backbone interact. energy: 1.497 local terms energy: -120.617005 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 9.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -387.263107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.263107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.580390 (E_RNA) where: Base-Base interactions energy: -273.880 where: short stacking energy: -96.438 Base-Backbone interact. energy: -0.261 local terms energy: -116.439187 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -396.614518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.614518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.575793 (E_RNA) where: Base-Base interactions energy: -304.256 where: short stacking energy: -114.306 Base-Backbone interact. energy: -0.605 local terms energy: -98.714374 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -495.393230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.393230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.637507 (E_RNA) where: Base-Base interactions energy: -353.787 where: short stacking energy: -127.755 Base-Backbone interact. energy: -0.590 local terms energy: -143.259639 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -34.760 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: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -466.545395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.545395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.264101 (E_RNA) where: Base-Base interactions energy: -327.558 where: short stacking energy: -123.255 Base-Backbone interact. energy: -0.015 local terms energy: -142.690488 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -461.165652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.165652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.737306 (E_RNA) where: Base-Base interactions energy: -335.445 where: short stacking energy: -115.074 Base-Backbone interact. energy: 1.853 local terms energy: -130.145342 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -32.121 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: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -454.146701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.146701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.800055 (E_RNA) where: Base-Base interactions energy: -324.953 where: short stacking energy: -112.535 Base-Backbone interact. energy: -0.129 local terms energy: -131.718286 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -481.989248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.989248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.931810 (E_RNA) where: Base-Base interactions energy: -347.472 where: short stacking energy: -143.428 Base-Backbone interact. energy: -1.425 local terms energy: -135.034999 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -429.863582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.863582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.140930 (E_RNA) where: Base-Base interactions energy: -299.895 where: short stacking energy: -111.576 Base-Backbone interact. energy: -0.642 local terms energy: -131.603622 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -435.400955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.400955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.843604 (E_RNA) where: Base-Base interactions energy: -308.664 where: short stacking energy: -113.619 Base-Backbone interact. energy: -1.347 local terms energy: -129.832150 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 4.443 (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: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -359.358333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.358333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.906293 (E_RNA) where: Base-Base interactions energy: -256.487 where: short stacking energy: -100.496 Base-Backbone interact. energy: 3.754 local terms energy: -116.173187 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 9.548 (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: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -398.550347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.550347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.049719 (E_RNA) where: Base-Base interactions energy: -284.054 where: short stacking energy: -99.120 Base-Backbone interact. energy: -0.808 local terms energy: -120.405996 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -351.670806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.670806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.946120 (E_RNA) where: Base-Base interactions energy: -256.311 where: short stacking energy: -87.062 Base-Backbone interact. energy: 0.547 local terms energy: -101.182802 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -9.421 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -496.378691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.378691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.805925 (E_RNA) where: Base-Base interactions energy: -348.787 where: short stacking energy: -121.994 Base-Backbone interact. energy: 0.572 local terms energy: -150.590522 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -38.082 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: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -463.910447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.910447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.610448 (E_RNA) where: Base-Base interactions energy: -322.716 where: short stacking energy: -113.759 Base-Backbone interact. energy: 0.317 local terms energy: -144.211408 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -465.675775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.675775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.267342 (E_RNA) where: Base-Base interactions energy: -333.100 where: short stacking energy: -127.109 Base-Backbone interact. energy: -0.175 local terms energy: -134.992974 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -483.981304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.981304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.029330 (E_RNA) where: Base-Base interactions energy: -344.238 where: short stacking energy: -132.334 Base-Backbone interact. energy: -0.363 local terms energy: -141.488142 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -426.934273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.934273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.433104 (E_RNA) where: Base-Base interactions energy: -300.994 where: short stacking energy: -112.979 Base-Backbone interact. energy: -1.020 local terms energy: -128.419885 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -448.501603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.501603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.253179 (E_RNA) where: Base-Base interactions energy: -320.090 where: short stacking energy: -117.092 Base-Backbone interact. energy: 1.924 local terms energy: -136.087150 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -416.084123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.084123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.664913 (E_RNA) where: Base-Base interactions energy: -294.127 where: short stacking energy: -108.156 Base-Backbone interact. energy: -0.648 local terms energy: -123.889564 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -407.573277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.573277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.629884 (E_RNA) where: Base-Base interactions energy: -286.239 where: short stacking energy: -96.526 Base-Backbone interact. energy: -1.437 local terms energy: -121.953476 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -31.663 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -385.997837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.997837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.049507 (E_RNA) where: Base-Base interactions energy: -265.741 where: short stacking energy: -99.155 Base-Backbone interact. energy: -0.881 local terms energy: -124.795098 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -370.242814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.242814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.042549 (E_RNA) where: Base-Base interactions energy: -264.739 where: short stacking energy: -94.936 Base-Backbone interact. energy: -0.187 local terms energy: -109.841668 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: 3.800 (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: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -504.508452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.508452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.598835 (E_RNA) where: Base-Base interactions energy: -359.498 where: short stacking energy: -141.841 Base-Backbone interact. energy: 0.413 local terms energy: -147.513429 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 2.090 (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: 18 Temperature: 0.950000 Total energy: -475.795053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.795053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.995021 (E_RNA) where: Base-Base interactions energy: -344.502 where: short stacking energy: -133.248 Base-Backbone interact. energy: 0.878 local terms energy: -137.370321 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -482.838339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.838339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.297448 (E_RNA) where: Base-Base interactions energy: -347.100 where: short stacking energy: -127.626 Base-Backbone interact. energy: -0.943 local terms energy: -135.254601 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -38.005 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: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -468.338021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.338021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.754527 (E_RNA) where: Base-Base interactions energy: -339.236 where: short stacking energy: -115.341 Base-Backbone interact. energy: 0.027 local terms energy: -131.545122 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -437.727420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.727420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.323687 (E_RNA) where: Base-Base interactions energy: -319.537 where: short stacking energy: -117.588 Base-Backbone interact. energy: -1.004 local terms energy: -121.782955 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -433.862132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.862132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.711649 (E_RNA) where: Base-Base interactions energy: -311.339 where: short stacking energy: -110.918 Base-Backbone interact. energy: 0.941 local terms energy: -125.313148 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -421.801172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.801172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.603200 (E_RNA) where: Base-Base interactions energy: -300.327 where: short stacking energy: -118.039 Base-Backbone interact. energy: 0.036 local terms energy: -127.312150 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -30.973 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: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -400.150540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.150540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.886474 (E_RNA) where: Base-Base interactions energy: -277.453 where: short stacking energy: -103.398 Base-Backbone interact. energy: 0.406 local terms energy: -130.838745 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -30.196 Dist. restrs. and SS energy: 7.736 (S_DIST_RNA) chem. 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: -387.925059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.925059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.721068 (E_RNA) where: Base-Base interactions energy: -281.741 where: short stacking energy: -100.501 Base-Backbone interact. energy: 3.762 local terms energy: -114.821870 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -29.401 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -382.622479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.622479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.325193 (E_RNA) where: Base-Base interactions energy: -280.269 where: short stacking energy: -103.371 Base-Backbone interact. energy: -0.413 local terms energy: -107.057675 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -499.581439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.581439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.674369 (E_RNA) where: Base-Base interactions energy: -361.743 where: short stacking energy: -132.246 Base-Backbone interact. energy: 1.575 local terms energy: -140.505843 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -506.647419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.647419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.167424 (E_RNA) where: Base-Base interactions energy: -361.442 where: short stacking energy: -136.078 Base-Backbone interact. energy: 0.986 local terms energy: -146.712053 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -38.379 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: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -459.888293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.888293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.287669 (E_RNA) where: Base-Base interactions energy: -345.257 where: short stacking energy: -120.775 Base-Backbone interact. energy: -0.096 local terms energy: -118.934748 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 4.399 (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: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -468.470664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.470664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.816130 (E_RNA) where: Base-Base interactions energy: -321.289 where: short stacking energy: -114.825 Base-Backbone interact. energy: -2.143 local terms energy: -149.995220 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -466.952990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.952990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.479626 (E_RNA) where: Base-Base interactions energy: -340.038 where: short stacking energy: -115.360 Base-Backbone interact. energy: 0.206 local terms energy: -128.647625 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -424.187046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.187046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.666903 (E_RNA) where: Base-Base interactions energy: -307.457 where: short stacking energy: -117.023 Base-Backbone interact. energy: -0.052 local terms energy: -121.157527 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -28.948 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -419.860127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.860127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.500862 (E_RNA) where: Base-Base interactions energy: -299.479 where: short stacking energy: -109.388 Base-Backbone interact. energy: 0.413 local terms energy: -122.434949 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -410.366643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.366643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.771479 (E_RNA) where: Base-Base interactions energy: -295.114 where: short stacking energy: -101.311 Base-Backbone interact. energy: -0.894 local terms energy: -115.763578 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -385.308564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.308564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.844052 (E_RNA) where: Base-Base interactions energy: -284.466 where: short stacking energy: -102.275 Base-Backbone interact. energy: -0.615 local terms energy: -107.763579 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -6.795 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 7.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -368.698998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.698998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.604302 (E_RNA) where: Base-Base interactions energy: -262.480 where: short stacking energy: -97.655 Base-Backbone interact. energy: -0.621 local terms energy: -113.502622 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -511.060266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.060266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.366405 (E_RNA) where: Base-Base interactions energy: -359.234 where: short stacking energy: -131.978 Base-Backbone interact. energy: 0.324 local terms energy: -153.455932 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -499.564528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.564528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.930316 (E_RNA) where: Base-Base interactions energy: -357.969 where: short stacking energy: -133.479 Base-Backbone interact. energy: 1.558 local terms energy: -147.518406 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -478.055735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.055735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.635320 (E_RNA) where: Base-Base interactions energy: -338.821 where: short stacking energy: -126.927 Base-Backbone interact. energy: -0.438 local terms energy: -144.376045 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 5.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -440.847673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.847673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.160125 (E_RNA) where: Base-Base interactions energy: -309.792 where: short stacking energy: -116.640 Base-Backbone interact. energy: -0.022 local terms energy: -135.346381 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -30.487 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -451.686278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.686278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.163761 (E_RNA) where: Base-Base interactions energy: -324.294 where: short stacking energy: -118.098 Base-Backbone interact. energy: -0.037 local terms energy: -133.832609 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -427.584892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.584892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.400512 (E_RNA) where: Base-Base interactions energy: -302.211 where: short stacking energy: -107.089 Base-Backbone interact. energy: 0.697 local terms energy: -128.886094 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -436.735020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.735020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.911530 (E_RNA) where: Base-Base interactions energy: -314.583 where: short stacking energy: -115.898 Base-Backbone interact. energy: 1.684 local terms energy: -127.687216 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -430.516433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.516433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.498998 (E_RNA) where: Base-Base interactions energy: -315.045 where: short stacking energy: -112.987 Base-Backbone interact. energy: -0.231 local terms energy: -118.154082 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -392.987731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.987731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.218714 (E_RNA) where: Base-Base interactions energy: -283.274 where: short stacking energy: -109.293 Base-Backbone interact. energy: -0.902 local terms energy: -113.042355 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -29.223 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -381.967940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.967940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.829764 (E_RNA) where: Base-Base interactions energy: -277.931 where: short stacking energy: -103.130 Base-Backbone interact. energy: -0.633 local terms energy: -110.265642 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 6.862 (S_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: 21 Temperature: 0.900000 Total energy: -511.508469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.508469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.038453 (E_RNA) where: Base-Base interactions energy: -360.975 where: short stacking energy: -136.963 Base-Backbone interact. energy: -1.148 local terms energy: -150.915274 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -42.168 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: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -487.422653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.422653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.135000 (E_RNA) where: Base-Base interactions energy: -346.083 where: short stacking energy: -131.398 Base-Backbone interact. energy: 0.666 local terms energy: -145.718538 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -477.967856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.967856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.418487 (E_RNA) where: Base-Base interactions energy: -341.132 where: short stacking energy: -128.381 Base-Backbone interact. energy: -0.003 local terms energy: -139.283284 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -35.880 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: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -465.973770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.973770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.634302 (E_RNA) where: Base-Base interactions energy: -335.073 where: short stacking energy: -121.979 Base-Backbone interact. energy: 0.254 local terms energy: -132.815766 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -438.008155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.008155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.514893 (E_RNA) where: Base-Base interactions energy: -320.575 where: short stacking energy: -113.484 Base-Backbone interact. energy: -0.223 local terms energy: -121.717153 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -461.241046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.241046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.422668 (E_RNA) where: Base-Base interactions energy: -335.236 where: short stacking energy: -121.963 Base-Backbone interact. energy: -2.006 local terms energy: -126.180498 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 2.182 (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: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -413.257237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.257237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.300815 (E_RNA) where: Base-Base interactions energy: -294.594 where: short stacking energy: -112.823 Base-Backbone interact. energy: -0.164 local terms energy: -124.542847 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -397.764186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.764186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.211831 (E_RNA) where: Base-Base interactions energy: -285.734 where: short stacking energy: -108.687 Base-Backbone interact. energy: -0.200 local terms energy: -116.278086 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -366.970993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.970993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.074115 (E_RNA) where: Base-Base interactions energy: -249.260 where: short stacking energy: -90.681 Base-Backbone interact. energy: -0.760 local terms energy: -129.053752 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 12.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -379.315501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.315501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.215246 (E_RNA) where: Base-Base interactions energy: -275.182 where: short stacking energy: -96.234 Base-Backbone interact. energy: 1.207 local terms energy: -113.240361 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 7.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -515.595903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.595903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.137679 (E_RNA) where: Base-Base interactions energy: -366.249 where: short stacking energy: -141.795 Base-Backbone interact. energy: 0.305 local terms energy: -151.193848 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -488.418841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.418841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.504247 (E_RNA) where: Base-Base interactions energy: -350.097 where: short stacking energy: -129.013 Base-Backbone interact. energy: -0.784 local terms energy: -143.622913 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -41.227 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: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -473.562378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.562378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.591350 (E_RNA) where: Base-Base interactions energy: -342.319 where: short stacking energy: -124.630 Base-Backbone interact. energy: -0.320 local terms energy: -133.952321 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -471.235304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.235304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.351698 (E_RNA) where: Base-Base interactions energy: -337.279 where: short stacking energy: -129.565 Base-Backbone interact. energy: -0.351 local terms energy: -135.721966 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 2.116 (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: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -461.608972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.608972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.088140 (E_RNA) where: Base-Base interactions energy: -325.804 where: short stacking energy: -126.190 Base-Backbone interact. energy: 2.464 local terms energy: -139.748021 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -425.117369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.117369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.989794 (E_RNA) where: Base-Base interactions energy: -303.187 where: short stacking energy: -110.109 Base-Backbone interact. energy: 0.304 local terms energy: -124.106459 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -421.422660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.422660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.291432 (E_RNA) where: Base-Base interactions energy: -302.704 where: short stacking energy: -120.453 Base-Backbone interact. energy: -0.688 local terms energy: -120.899307 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -408.395640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.395640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.387874 (E_RNA) where: Base-Base interactions energy: -282.106 where: short stacking energy: -115.870 Base-Backbone interact. energy: 1.235 local terms energy: -134.516990 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 6.992 (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: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -419.130545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.130545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.232393 (E_RNA) where: Base-Base interactions energy: -295.768 where: short stacking energy: -113.817 Base-Backbone interact. energy: 0.663 local terms energy: -131.127081 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -376.855114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.855114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.357257 (E_RNA) where: Base-Base interactions energy: -270.251 where: short stacking energy: -106.618 Base-Backbone interact. energy: -0.477 local terms energy: -114.629694 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 8.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -516.792169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.792169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.440026 (E_RNA) where: Base-Base interactions energy: -374.309 where: short stacking energy: -139.953 Base-Backbone interact. energy: 4.144 local terms energy: -147.275754 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -37.760 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: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -492.029102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.029102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.701795 (E_RNA) where: Base-Base interactions energy: -345.616 where: short stacking energy: -132.548 Base-Backbone interact. energy: -0.724 local terms energy: -150.361246 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -478.975165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.975165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.487415 (E_RNA) where: Base-Base interactions energy: -344.428 where: short stacking energy: -132.346 Base-Backbone interact. energy: 0.324 local terms energy: -137.382903 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -464.730604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.730604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.036538 (E_RNA) where: Base-Base interactions energy: -339.695 where: short stacking energy: -125.419 Base-Backbone interact. energy: 2.625 local terms energy: -131.966593 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 4.306 (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: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -469.000460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.000460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.195995 (E_RNA) where: Base-Base interactions energy: -340.157 where: short stacking energy: -131.012 Base-Backbone interact. energy: 0.280 local terms energy: -131.318694 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -35.475 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: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -416.341247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.341247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.351271 (E_RNA) where: Base-Base interactions energy: -311.900 where: short stacking energy: -114.127 Base-Backbone interact. energy: -0.043 local terms energy: -107.408650 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -29.250 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -419.623024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.623024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.356630 (E_RNA) where: Base-Base interactions energy: -306.937 where: short stacking energy: -109.997 Base-Backbone interact. energy: -1.078 local terms energy: -114.342006 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -417.526447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.526447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.161236 (E_RNA) where: Base-Base interactions energy: -305.211 where: short stacking energy: -108.326 Base-Backbone interact. energy: 1.425 local terms energy: -117.853973 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -413.883369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.883369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.154298 (E_RNA) where: Base-Base interactions energy: -298.654 where: short stacking energy: -108.932 Base-Backbone interact. energy: -0.360 local terms energy: -118.140228 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -362.371941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.371941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.436333 (E_RNA) where: Base-Base interactions energy: -258.608 where: short stacking energy: -94.895 Base-Backbone interact. energy: 2.884 local terms energy: -119.276935 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 12.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -528.062461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.062461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.628409 (E_RNA) where: Base-Base interactions energy: -378.578 where: short stacking energy: -143.982 Base-Backbone interact. energy: -0.122 local terms energy: -149.928363 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -38.533 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: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -491.773253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.773253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.325558 (E_RNA) where: Base-Base interactions energy: -354.362 where: short stacking energy: -135.437 Base-Backbone interact. energy: -0.075 local terms energy: -137.888640 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -495.259946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.259946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.536554 (E_RNA) where: Base-Base interactions energy: -353.529 where: short stacking energy: -127.523 Base-Backbone interact. energy: 0.725 local terms energy: -142.732509 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -464.088858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.088858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.474101 (E_RNA) where: Base-Base interactions energy: -335.311 where: short stacking energy: -129.022 Base-Backbone interact. energy: -0.124 local terms energy: -133.039685 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -463.662272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.662272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.808228 (E_RNA) where: Base-Base interactions energy: -348.252 where: short stacking energy: -122.364 Base-Backbone interact. energy: 1.369 local terms energy: -117.925067 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -423.355840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.355840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.276961 (E_RNA) where: Base-Base interactions energy: -319.905 where: short stacking energy: -109.321 Base-Backbone interact. energy: -0.271 local terms energy: -108.101275 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: 4.921 (S_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: 24 Temperature: 1.200000 Total energy: -419.649167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.649167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.529932 (E_RNA) where: Base-Base interactions energy: -308.629 where: short stacking energy: -112.622 Base-Backbone interact. energy: 2.465 local terms energy: -114.365903 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -29.540 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: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -417.239478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.239478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.538679 (E_RNA) where: Base-Base interactions energy: -283.137 where: short stacking energy: -106.602 Base-Backbone interact. energy: 0.398 local terms energy: -138.799755 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 4.299 (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: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -391.700589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.700589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.360236 (E_RNA) where: Base-Base interactions energy: -293.986 where: short stacking energy: -107.820 Base-Backbone interact. energy: 0.888 local terms energy: -106.262472 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -11.333 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 7.660 (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: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -403.008582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.008582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.945447 (E_RNA) where: Base-Base interactions energy: -304.879 where: short stacking energy: -106.776 Base-Backbone interact. energy: 0.799 local terms energy: -99.864873 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 0.937 (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: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -514.064341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.064341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.570371 (E_RNA) where: Base-Base interactions energy: -376.290 where: short stacking energy: -140.633 Base-Backbone interact. energy: 2.384 local terms energy: -141.665234 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -510.682667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.682667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.078364 (E_RNA) where: Base-Base interactions energy: -355.209 where: short stacking energy: -131.677 Base-Backbone interact. energy: -0.841 local terms energy: -155.028413 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -42.186 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: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -482.426731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.426731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.496965 (E_RNA) where: Base-Base interactions energy: -342.701 where: short stacking energy: -129.621 Base-Backbone interact. energy: -0.864 local terms energy: -141.932027 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 3.070 (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: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -468.104069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.104069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.205908 (E_RNA) where: Base-Base interactions energy: -329.840 where: short stacking energy: -126.370 Base-Backbone interact. energy: -0.001 local terms energy: -142.364629 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -37.737 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: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -467.909772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.909772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.379108 (E_RNA) where: Base-Base interactions energy: -332.594 where: short stacking energy: -127.291 Base-Backbone interact. energy: 1.104 local terms energy: -138.888463 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -424.152716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.152716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.312131 (E_RNA) where: Base-Base interactions energy: -294.415 where: short stacking energy: -104.135 Base-Backbone interact. energy: -0.089 local terms energy: -131.808299 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 2.159 (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: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -415.520006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.520006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.022504 (E_RNA) where: Base-Base interactions energy: -300.187 where: short stacking energy: -116.967 Base-Backbone interact. energy: -1.541 local terms energy: -122.293572 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 8.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -408.095648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.095648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.268055 (E_RNA) where: Base-Base interactions energy: -284.645 where: short stacking energy: -113.248 Base-Backbone interact. energy: -0.385 local terms energy: -129.237753 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -389.588229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.588229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.200747 (E_RNA) where: Base-Base interactions energy: -298.414 where: short stacking energy: -102.881 Base-Backbone interact. energy: 2.359 local terms energy: -97.145452 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 3.613 (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: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -387.810942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.810942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.567579 (E_RNA) where: Base-Base interactions energy: -277.707 where: short stacking energy: -97.673 Base-Backbone interact. energy: 0.831 local terms energy: -113.691876 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -508.647988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.647988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.757261 (E_RNA) where: Base-Base interactions energy: -361.509 where: short stacking energy: -140.668 Base-Backbone interact. energy: 0.020 local terms energy: -148.268003 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -40.490 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: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -507.611886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.611886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.981547 (E_RNA) where: Base-Base interactions energy: -371.732 where: short stacking energy: -145.290 Base-Backbone interact. energy: 4.668 local terms energy: -141.073719 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -470.825059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.825059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.677038 (E_RNA) where: Base-Base interactions energy: -342.248 where: short stacking energy: -118.973 Base-Backbone interact. energy: -0.836 local terms energy: -132.593169 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -461.618684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.618684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.954409 (E_RNA) where: Base-Base interactions energy: -324.110 where: short stacking energy: -116.330 Base-Backbone interact. energy: -1.080 local terms energy: -139.765171 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -478.125124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.125124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.609119 (E_RNA) where: Base-Base interactions energy: -339.054 where: short stacking energy: -126.127 Base-Backbone interact. energy: -0.182 local terms energy: -139.372995 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -36.978 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: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -420.369712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.369712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.537747 (E_RNA) where: Base-Base interactions energy: -311.854 where: short stacking energy: -106.623 Base-Backbone interact. energy: 1.250 local terms energy: -118.933337 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: 9.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -411.273392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.273392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.987873 (E_RNA) where: Base-Base interactions energy: -288.274 where: short stacking energy: -115.139 Base-Backbone interact. energy: 0.926 local terms energy: -131.639398 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 7.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -408.835663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.835663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.097304 (E_RNA) where: Base-Base interactions energy: -296.845 where: short stacking energy: -120.085 Base-Backbone interact. energy: -0.076 local terms energy: -117.175747 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 5.262 (S_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: 26 Temperature: 1.300000 Total energy: -412.392804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.392804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.324103 (E_RNA) where: Base-Base interactions energy: -294.785 where: short stacking energy: -100.926 Base-Backbone interact. energy: -0.161 local terms energy: -120.377635 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -383.916099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.916099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.535186 (E_RNA) where: Base-Base interactions energy: -289.009 where: short stacking energy: -107.708 Base-Backbone interact. energy: -0.085 local terms energy: -102.441311 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -506.688953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.688953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.966927 (E_RNA) where: Base-Base interactions energy: -364.327 where: short stacking energy: -139.352 Base-Backbone interact. energy: 0.869 local terms energy: -144.508847 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -512.507137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.507137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.809916 (E_RNA) where: Base-Base interactions energy: -372.213 where: short stacking energy: -136.097 Base-Backbone interact. energy: -1.280 local terms energy: -139.316244 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -468.749785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.749785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.148004 (E_RNA) where: Base-Base interactions energy: -330.910 where: short stacking energy: -130.043 Base-Backbone interact. energy: -0.728 local terms energy: -142.510410 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 5.398 (S_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: 27 Temperature: 1.050000 Total energy: -474.063862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.063862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.382538 (E_RNA) where: Base-Base interactions energy: -337.548 where: short stacking energy: -126.132 Base-Backbone interact. energy: 0.622 local terms energy: -138.456327 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -466.048329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.048329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.721727 (E_RNA) where: Base-Base interactions energy: -337.714 where: short stacking energy: -124.664 Base-Backbone interact. energy: 0.860 local terms energy: -132.867722 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -390.774829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.774829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.673252 (E_RNA) where: Base-Base interactions energy: -269.929 where: short stacking energy: -97.755 Base-Backbone interact. energy: -0.422 local terms energy: -128.428572 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 7.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -407.698116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.698116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.200991 (E_RNA) where: Base-Base interactions energy: -286.017 where: short stacking energy: -106.340 Base-Backbone interact. energy: 3.716 local terms energy: -134.899897 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 9.503 (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: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -437.835800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.835800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.699145 (E_RNA) where: Base-Base interactions energy: -313.971 where: short stacking energy: -120.062 Base-Backbone interact. energy: -0.085 local terms energy: -125.642560 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -370.053955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.053955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.687298 (E_RNA) where: Base-Base interactions energy: -277.835 where: short stacking energy: -97.048 Base-Backbone interact. energy: -0.154 local terms energy: -94.698586 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -381.467707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.467707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.994947 (E_RNA) where: Base-Base interactions energy: -281.293 where: short stacking energy: -101.092 Base-Backbone interact. energy: 1.704 local terms energy: -106.405346 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -513.414811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.414811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.879831 (E_RNA) where: Base-Base interactions energy: -368.590 where: short stacking energy: -140.574 Base-Backbone interact. energy: 0.152 local terms energy: -145.441718 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -502.131306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.131306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.250168 (E_RNA) where: Base-Base interactions energy: -359.598 where: short stacking energy: -139.211 Base-Backbone interact. energy: -0.576 local terms energy: -143.075578 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 1.119 (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: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -477.562666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.562666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.567403 (E_RNA) where: Base-Base interactions energy: -331.256 where: short stacking energy: -120.595 Base-Backbone interact. energy: -0.619 local terms energy: -147.692730 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -470.349507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.349507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.438052 (E_RNA) where: Base-Base interactions energy: -339.450 where: short stacking energy: -121.262 Base-Backbone interact. energy: -0.687 local terms energy: -137.301499 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -447.801914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.801914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.969005 (E_RNA) where: Base-Base interactions energy: -315.012 where: short stacking energy: -114.115 Base-Backbone interact. energy: -0.960 local terms energy: -135.997343 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -399.763722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.763722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.157404 (E_RNA) where: Base-Base interactions energy: -284.024 where: short stacking energy: -104.884 Base-Backbone interact. energy: -1.075 local terms energy: -119.057844 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -418.958931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.958931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.370927 (E_RNA) where: Base-Base interactions energy: -305.660 where: short stacking energy: -108.873 Base-Backbone interact. energy: 0.647 local terms energy: -116.357881 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 2.412 (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: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -423.146663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.146663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.563528 (E_RNA) where: Base-Base interactions energy: -305.640 where: short stacking energy: -110.045 Base-Backbone interact. energy: 0.720 local terms energy: -120.643252 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -387.497454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.497454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.315459 (E_RNA) where: Base-Base interactions energy: -274.332 where: short stacking energy: -95.603 Base-Backbone interact. energy: -0.166 local terms energy: -116.817706 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -359.954011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.954011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.342993 (E_RNA) where: Base-Base interactions energy: -260.912 where: short stacking energy: -91.201 Base-Backbone interact. energy: -0.384 local terms energy: -107.046825 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 8.389 (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: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -523.028294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.028294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.329670 (E_RNA) where: Base-Base interactions energy: -377.289 where: short stacking energy: -138.886 Base-Backbone interact. energy: -0.247 local terms energy: -145.794091 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -497.618649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.618649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.833022 (E_RNA) where: Base-Base interactions energy: -354.702 where: short stacking energy: -132.337 Base-Backbone interact. energy: -0.344 local terms energy: -143.786945 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -483.651050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.651050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.554528 (E_RNA) where: Base-Base interactions energy: -352.349 where: short stacking energy: -130.450 Base-Backbone interact. energy: 1.543 local terms energy: -133.841000 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -479.267896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.267896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.838713 (E_RNA) where: Base-Base interactions energy: -347.207 where: short stacking energy: -130.495 Base-Backbone interact. energy: 0.276 local terms energy: -134.907865 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -464.234761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.234761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.273002 (E_RNA) where: Base-Base interactions energy: -346.749 where: short stacking energy: -131.804 Base-Backbone interact. energy: 0.593 local terms energy: -120.117478 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 2.038 (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: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -436.318710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.318710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.916864 (E_RNA) where: Base-Base interactions energy: -314.242 where: short stacking energy: -117.817 Base-Backbone interact. energy: 3.295 local terms energy: -132.969905 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 7.598 (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: 29 Temperature: 1.200000 Total energy: -410.933427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.933427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.329150 (E_RNA) where: Base-Base interactions energy: -290.339 where: short stacking energy: -97.083 Base-Backbone interact. energy: -1.606 local terms energy: -124.383807 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: 5.396 (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: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -420.599563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.599563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.652197 (E_RNA) where: Base-Base interactions energy: -304.061 where: short stacking energy: -117.609 Base-Backbone interact. energy: 3.247 local terms energy: -124.837428 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 5.053 (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: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -394.718889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.718889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.693013 (E_RNA) where: Base-Base interactions energy: -283.497 where: short stacking energy: -101.713 Base-Backbone interact. energy: 0.535 local terms energy: -117.730761 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -348.349798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.349798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.482479 (E_RNA) where: Base-Base interactions energy: -252.285 where: short stacking energy: -95.650 Base-Backbone interact. energy: -0.699 local terms energy: -108.498456 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 13.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -497.276440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.276440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.163741 (E_RNA) where: Base-Base interactions energy: -348.721 where: short stacking energy: -132.948 Base-Backbone interact. energy: -0.425 local terms energy: -151.018435 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -510.345343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.345343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.551281 (E_RNA) where: Base-Base interactions energy: -366.403 where: short stacking energy: -137.566 Base-Backbone interact. energy: 1.131 local terms energy: -145.279386 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -38.376 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: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -503.279490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.279490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.313224 (E_RNA) where: Base-Base interactions energy: -357.703 where: short stacking energy: -134.915 Base-Backbone interact. energy: 0.791 local terms energy: -147.401299 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -473.950619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.950619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.149360 (E_RNA) where: Base-Base interactions energy: -327.634 where: short stacking energy: -117.095 Base-Backbone interact. energy: -1.001 local terms energy: -147.514620 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -459.358038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.358038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.672149 (E_RNA) where: Base-Base interactions energy: -334.148 where: short stacking energy: -128.543 Base-Backbone interact. energy: 0.610 local terms energy: -127.134977 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -431.316483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.316483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.175015 (E_RNA) where: Base-Base interactions energy: -315.225 where: short stacking energy: -116.404 Base-Backbone interact. energy: 1.215 local terms energy: -124.165469 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -423.099391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.099391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.555606 (E_RNA) where: Base-Base interactions energy: -298.129 where: short stacking energy: -109.860 Base-Backbone interact. energy: -0.503 local terms energy: -128.924410 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -29.771 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -393.172569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.172569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.323512 (E_RNA) where: Base-Base interactions energy: -271.907 where: short stacking energy: -102.739 Base-Backbone interact. energy: -0.199 local terms energy: -128.217976 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -393.617650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.617650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.863409 (E_RNA) where: Base-Base interactions energy: -274.502 where: short stacking energy: -94.384 Base-Backbone interact. energy: -0.130 local terms energy: -122.231307 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -341.271824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.271824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.882680 (E_RNA) where: Base-Base interactions energy: -243.941 where: short stacking energy: -78.740 Base-Backbone interact. energy: -1.078 local terms energy: -106.985144 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -23.929 Dist. restrs. and SS energy: 10.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -493.674793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.674793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.243948 (E_RNA) where: Base-Base interactions energy: -347.078 where: short stacking energy: -126.111 Base-Backbone interact. energy: -1.246 local terms energy: -146.919781 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -33.499 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: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -499.889350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.889350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.371891 (E_RNA) where: Base-Base interactions energy: -363.309 where: short stacking energy: -138.702 Base-Backbone interact. energy: 0.111 local terms energy: -137.513592 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -498.697903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.697903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.887336 (E_RNA) where: Base-Base interactions energy: -350.433 where: short stacking energy: -131.743 Base-Backbone interact. energy: 4.129 local terms energy: -152.584027 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -39.328 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: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -467.577165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.577165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.683188 (E_RNA) where: Base-Base interactions energy: -330.276 where: short stacking energy: -130.053 Base-Backbone interact. energy: 1.366 local terms energy: -140.773190 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 2.106 (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: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -471.918434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.918434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.561524 (E_RNA) where: Base-Base interactions energy: -342.520 where: short stacking energy: -119.057 Base-Backbone interact. energy: -0.992 local terms energy: -131.595786 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -436.016551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.016551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.132504 (E_RNA) where: Base-Base interactions energy: -310.212 where: short stacking energy: -111.811 Base-Backbone interact. energy: 1.320 local terms energy: -136.240668 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: 9.116 (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: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -423.409485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.409485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.638276 (E_RNA) where: Base-Base interactions energy: -297.851 where: short stacking energy: -103.224 Base-Backbone interact. energy: -0.061 local terms energy: -129.726269 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -420.708681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.708681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.401896 (E_RNA) where: Base-Base interactions energy: -308.339 where: short stacking energy: -116.015 Base-Backbone interact. energy: -0.133 local terms energy: -117.929308 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: 5.693 (S_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: 31 Temperature: 1.300000 Total energy: -397.734326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.734326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.929084 (E_RNA) where: Base-Base interactions energy: -276.974 where: short stacking energy: -106.440 Base-Backbone interact. energy: 0.208 local terms energy: -125.163074 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -323.561452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.561452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.699444 (E_RNA) where: Base-Base interactions energy: -219.422 where: short stacking energy: -83.863 Base-Backbone interact. energy: -0.591 local terms energy: -115.686293 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -27.973 Dist. restrs. and SS energy: 12.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -502.208569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.208569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.463971 (E_RNA) where: Base-Base interactions energy: -355.944 where: short stacking energy: -139.496 Base-Backbone interact. energy: -0.406 local terms energy: -147.114182 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -495.259455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.259455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.659278 (E_RNA) where: Base-Base interactions energy: -354.247 where: short stacking energy: -136.106 Base-Backbone interact. energy: -1.850 local terms energy: -141.562274 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -497.073328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.073328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.352778 (E_RNA) where: Base-Base interactions energy: -351.718 where: short stacking energy: -129.744 Base-Backbone interact. energy: -0.104 local terms energy: -145.531224 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -38.642 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: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -454.056095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.056095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.823367 (E_RNA) where: Base-Base interactions energy: -324.631 where: short stacking energy: -126.600 Base-Backbone interact. energy: -0.140 local terms energy: -132.052549 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -476.198075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.198075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.671517 (E_RNA) where: Base-Base interactions energy: -346.683 where: short stacking energy: -125.630 Base-Backbone interact. energy: -0.664 local terms energy: -131.324444 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -433.696885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.696885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.292601 (E_RNA) where: Base-Base interactions energy: -322.938 where: short stacking energy: -115.340 Base-Backbone interact. energy: 5.920 local terms energy: -125.275413 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 8.596 (S_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: 32 Temperature: 1.200000 Total energy: -419.355157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.355157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.257571 (E_RNA) where: Base-Base interactions energy: -301.606 where: short stacking energy: -110.943 Base-Backbone interact. energy: 0.382 local terms energy: -121.033273 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -30.735 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -444.974844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.974844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.534591 (E_RNA) where: Base-Base interactions energy: -317.657 where: short stacking energy: -119.569 Base-Backbone interact. energy: -0.460 local terms energy: -129.416703 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 2.560 (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: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -374.723345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.723345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.325264 (E_RNA) where: Base-Base interactions energy: -280.852 where: short stacking energy: -102.050 Base-Backbone interact. energy: -0.800 local terms energy: -102.673405 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -30.378 Dist. restrs. and SS energy: 9.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -340.416317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.416317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.143477 (E_RNA) where: Base-Base interactions energy: -240.819 where: short stacking energy: -80.426 Base-Backbone interact. energy: -0.466 local terms energy: -106.858128 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -26.711 Dist. restrs. and SS energy: 7.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -502.709974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.709974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.699567 (E_RNA) where: Base-Base interactions energy: -347.928 where: short stacking energy: -131.459 Base-Backbone interact. energy: -0.435 local terms energy: -155.336515 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -511.739931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.739931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.092743 (E_RNA) where: Base-Base interactions energy: -363.635 where: short stacking energy: -132.430 Base-Backbone interact. energy: 1.430 local terms energy: -149.887735 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -36.505 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: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -492.083507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.083507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.629889 (E_RNA) where: Base-Base interactions energy: -347.271 where: short stacking energy: -131.095 Base-Backbone interact. energy: 0.508 local terms energy: -145.867777 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -33.050 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: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -481.438531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.438531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.011175 (E_RNA) where: Base-Base interactions energy: -338.068 where: short stacking energy: -135.055 Base-Backbone interact. energy: -0.849 local terms energy: -145.094211 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -37.181 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: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -460.633449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.633449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.023090 (E_RNA) where: Base-Base interactions energy: -320.056 where: short stacking energy: -115.838 Base-Backbone interact. energy: -0.135 local terms energy: -141.832471 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -36.063 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: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -430.265940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.265940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.117862 (E_RNA) where: Base-Base interactions energy: -305.666 where: short stacking energy: -110.510 Base-Backbone interact. energy: -0.414 local terms energy: -126.037705 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -26.886 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: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -417.190191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.190191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.453209 (E_RNA) where: Base-Base interactions energy: -304.412 where: short stacking energy: -103.624 Base-Backbone interact. energy: -2.170 local terms energy: -118.692404 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -431.368219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.368219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.454760 (E_RNA) where: Base-Base interactions energy: -309.201 where: short stacking energy: -114.735 Base-Backbone interact. energy: 0.410 local terms energy: -125.664056 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 3.087 (S_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: 33 Temperature: 1.300000 Total energy: -387.330651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.330651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.468939 (E_RNA) where: Base-Base interactions energy: -277.833 where: short stacking energy: -97.101 Base-Backbone interact. energy: -0.852 local terms energy: -116.784126 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: 8.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -340.373048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.373048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.991236 (E_RNA) where: Base-Base interactions energy: -260.691 where: short stacking energy: -97.109 Base-Backbone interact. energy: -0.658 local terms energy: -92.641696 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -19.796 Dist. restrs. and SS energy: 13.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -512.794561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.794561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.131103 (E_RNA) where: Base-Base interactions energy: -361.031 where: short stacking energy: -135.434 Base-Backbone interact. energy: -1.853 local terms energy: -151.229415 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -491.741645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.741645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.333347 (E_RNA) where: Base-Base interactions energy: -357.558 where: short stacking energy: -134.806 Base-Backbone interact. energy: 0.791 local terms energy: -136.566305 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -37.485 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: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -488.675836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.675836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.441713 (E_RNA) where: Base-Base interactions energy: -340.332 where: short stacking energy: -128.743 Base-Backbone interact. energy: -0.754 local terms energy: -150.355700 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -481.198271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.198271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.781643 (E_RNA) where: Base-Base interactions energy: -344.032 where: short stacking energy: -126.975 Base-Backbone interact. energy: -0.673 local terms energy: -137.076184 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -455.943189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.943189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.132943 (E_RNA) where: Base-Base interactions energy: -326.801 where: short stacking energy: -121.474 Base-Backbone interact. energy: -0.330 local terms energy: -130.001858 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -34.904 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: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -434.927686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.927686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.080753 (E_RNA) where: Base-Base interactions energy: -304.697 where: short stacking energy: -112.938 Base-Backbone interact. energy: 1.208 local terms energy: -134.591716 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -30.985 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: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -408.830699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.830699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.272798 (E_RNA) where: Base-Base interactions energy: -293.494 where: short stacking energy: -104.724 Base-Backbone interact. energy: 4.568 local terms energy: -124.346827 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -402.995476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.995476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.222306 (E_RNA) where: Base-Base interactions energy: -299.280 where: short stacking energy: -105.068 Base-Backbone interact. energy: 1.398 local terms energy: -115.682623 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 10.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -349.712316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.712316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.839729 (E_RNA) where: Base-Base interactions energy: -240.187 where: short stacking energy: -90.059 Base-Backbone interact. energy: -0.412 local terms energy: -115.240150 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -366.814890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.814890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.016781 (E_RNA) where: Base-Base interactions energy: -252.524 where: short stacking energy: -96.396 Base-Backbone interact. energy: -0.609 local terms energy: -123.883803 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 10.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -518.308621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.308621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.471275 (E_RNA) where: Base-Base interactions energy: -370.579 where: short stacking energy: -144.582 Base-Backbone interact. energy: 1.308 local terms energy: -149.622872 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -495.959721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.959721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.148454 (E_RNA) where: Base-Base interactions energy: -357.781 where: short stacking energy: -131.821 Base-Backbone interact. energy: 0.172 local terms energy: -139.539617 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -485.675041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.675041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.570037 (E_RNA) where: Base-Base interactions energy: -354.576 where: short stacking energy: -130.275 Base-Backbone interact. energy: -1.175 local terms energy: -135.943449 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -478.154298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.154298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.129072 (E_RNA) where: Base-Base interactions energy: -338.387 where: short stacking energy: -136.590 Base-Backbone interact. energy: 0.412 local terms energy: -142.154090 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -465.319776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.319776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.007956 (E_RNA) where: Base-Base interactions energy: -332.956 where: short stacking energy: -119.754 Base-Backbone interact. energy: 0.494 local terms energy: -133.545839 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -33.203 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: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -417.239314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.239314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.813036 (E_RNA) where: Base-Base interactions energy: -304.778 where: short stacking energy: -114.300 Base-Backbone interact. energy: 2.362 local terms energy: -118.397059 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -411.103985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.103985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.313996 (E_RNA) where: Base-Base interactions energy: -289.422 where: short stacking energy: -114.065 Base-Backbone interact. energy: 0.199 local terms energy: -124.091062 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -402.380843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.380843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.437945 (E_RNA) where: Base-Base interactions energy: -291.295 where: short stacking energy: -104.624 Base-Backbone interact. energy: 0.929 local terms energy: -118.071363 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -349.323084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.323084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.487875 (E_RNA) where: Base-Base interactions energy: -252.898 where: short stacking energy: -86.343 Base-Backbone interact. energy: -0.910 local terms energy: -102.680022 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 7.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -367.339754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.339754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.882243 (E_RNA) where: Base-Base interactions energy: -273.112 where: short stacking energy: -97.444 Base-Backbone interact. energy: 1.091 local terms energy: -101.861431 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -518.150725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.150725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.470077 (E_RNA) where: Base-Base interactions energy: -364.003 where: short stacking energy: -138.705 Base-Backbone interact. energy: 1.320 local terms energy: -155.787766 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -488.589765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.589765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.039405 (E_RNA) where: Base-Base interactions energy: -352.248 where: short stacking energy: -134.869 Base-Backbone interact. energy: 0.863 local terms energy: -138.654465 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -38.996 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: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -480.598147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.598147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.800118 (E_RNA) where: Base-Base interactions energy: -341.463 where: short stacking energy: -134.367 Base-Backbone interact. energy: 0.370 local terms energy: -142.707016 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 3.202 (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: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -492.368209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.368209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.739418 (E_RNA) where: Base-Base interactions energy: -347.324 where: short stacking energy: -131.141 Base-Backbone interact. energy: -0.354 local terms energy: -145.061245 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -38.879 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: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -410.535226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.535226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.576142 (E_RNA) where: Base-Base interactions energy: -295.279 where: short stacking energy: -114.119 Base-Backbone interact. energy: -0.280 local terms energy: -122.017930 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -29.162 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -448.375939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.375939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.648581 (E_RNA) where: Base-Base interactions energy: -319.535 where: short stacking energy: -108.196 Base-Backbone interact. energy: -0.666 local terms energy: -131.447648 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -33.617 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: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -415.835286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.835286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.787625 (E_RNA) where: Base-Base interactions energy: -288.158 where: short stacking energy: -109.071 Base-Backbone interact. energy: 0.277 local terms energy: -135.905966 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -380.664551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.664551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.608772 (E_RNA) where: Base-Base interactions energy: -275.498 where: short stacking energy: -90.075 Base-Backbone interact. energy: -1.404 local terms energy: -107.706964 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -22.044 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -381.960617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.960617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.989586 (E_RNA) where: Base-Base interactions energy: -268.217 where: short stacking energy: -93.407 Base-Backbone interact. energy: -0.611 local terms energy: -123.160914 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -29.947 Dist. restrs. and SS energy: 10.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -323.953051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.953051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.889900 (E_RNA) where: Base-Base interactions energy: -227.613 where: short stacking energy: -82.861 Base-Backbone interact. energy: -1.033 local terms energy: -108.243601 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 12.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -520.990272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.990272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.681029 (E_RNA) where: Base-Base interactions energy: -368.898 where: short stacking energy: -141.144 Base-Backbone interact. energy: -0.601 local terms energy: -152.182063 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -493.056271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.056271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.051214 (E_RNA) where: Base-Base interactions energy: -353.596 where: short stacking energy: -140.542 Base-Backbone interact. energy: 1.574 local terms energy: -143.029242 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -483.664998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.664998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.169640 (E_RNA) where: Base-Base interactions energy: -347.742 where: short stacking energy: -130.136 Base-Backbone interact. energy: -0.290 local terms energy: -137.138142 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 1.505 (S_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: 37 Temperature: 1.050000 Total energy: -474.504476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.504476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.977071 (E_RNA) where: Base-Base interactions energy: -338.677 where: short stacking energy: -122.875 Base-Backbone interact. energy: -0.571 local terms energy: -138.729038 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -406.276868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.276868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.963810 (E_RNA) where: Base-Base interactions energy: -277.115 where: short stacking energy: -88.683 Base-Backbone interact. energy: 0.014 local terms energy: -133.863195 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -30.540 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -436.202941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.202941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.864497 (E_RNA) where: Base-Base interactions energy: -315.188 where: short stacking energy: -117.849 Base-Backbone interact. energy: -0.110 local terms energy: -122.566769 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -27.913 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: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -445.917387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.917387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.927232 (E_RNA) where: Base-Base interactions energy: -325.527 where: short stacking energy: -118.989 Base-Backbone interact. energy: 1.338 local terms energy: -123.737941 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -394.268403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.268403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.275832 (E_RNA) where: Base-Base interactions energy: -281.526 where: short stacking energy: -108.807 Base-Backbone interact. energy: -0.775 local terms energy: -120.974913 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 9.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -363.829064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.829064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.771737 (E_RNA) where: Base-Base interactions energy: -257.013 where: short stacking energy: -94.723 Base-Backbone interact. energy: -0.552 local terms energy: -110.206636 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -342.202385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.202385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.137383 (E_RNA) where: Base-Base interactions energy: -253.949 where: short stacking energy: -90.265 Base-Backbone interact. energy: -0.335 local terms energy: -103.157301 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -28.845 Dist. restrs. and SS energy: 11.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -519.613320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.613320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.549739 (E_RNA) where: Base-Base interactions energy: -367.106 where: short stacking energy: -137.082 Base-Backbone interact. energy: -0.339 local terms energy: -153.104326 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -496.742508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.742508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.227380 (E_RNA) where: Base-Base interactions energy: -345.333 where: short stacking energy: -128.254 Base-Backbone interact. energy: -0.230 local terms energy: -153.664461 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -38.491 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: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -485.988511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.988511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.403088 (E_RNA) where: Base-Base interactions energy: -343.532 where: short stacking energy: -130.354 Base-Backbone interact. energy: 0.012 local terms energy: -144.894569 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -468.695787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.695787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.894604 (E_RNA) where: Base-Base interactions energy: -329.013 where: short stacking energy: -124.087 Base-Backbone interact. energy: 0.957 local terms energy: -142.838574 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -456.290725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.290725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.287806 (E_RNA) where: Base-Base interactions energy: -321.389 where: short stacking energy: -125.922 Base-Backbone interact. energy: -0.599 local terms energy: -136.299960 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -395.295006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.295006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.527997 (E_RNA) where: Base-Base interactions energy: -276.288 where: short stacking energy: -101.249 Base-Backbone interact. energy: -0.031 local terms energy: -121.208605 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -24.753 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: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -397.556650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.556650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.709001 (E_RNA) where: Base-Base interactions energy: -281.713 where: short stacking energy: -100.582 Base-Backbone interact. energy: -0.241 local terms energy: -120.755756 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -431.355667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.355667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.008514 (E_RNA) where: Base-Base interactions energy: -318.485 where: short stacking energy: -126.454 Base-Backbone interact. energy: -1.242 local terms energy: -117.281722 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -350.360525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.360525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.507864 (E_RNA) where: Base-Base interactions energy: -255.515 where: short stacking energy: -83.588 Base-Backbone interact. energy: -0.239 local terms energy: -104.005174 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -377.352638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.352638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.966414 (E_RNA) where: Base-Base interactions energy: -277.560 where: short stacking energy: -98.622 Base-Backbone interact. energy: 1.002 local terms energy: -111.408153 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 10.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -534.726721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.726721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.142156 (E_RNA) where: Base-Base interactions energy: -381.715 where: short stacking energy: -142.357 Base-Backbone interact. energy: -0.966 local terms energy: -153.014749 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -485.786974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.786974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.108660 (E_RNA) where: Base-Base interactions energy: -345.218 where: short stacking energy: -124.176 Base-Backbone interact. energy: -0.634 local terms energy: -142.489643 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -478.826781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.826781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.928199 (E_RNA) where: Base-Base interactions energy: -347.288 where: short stacking energy: -128.189 Base-Backbone interact. energy: -1.136 local terms energy: -136.950306 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -470.562811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.562811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.921203 (E_RNA) where: Base-Base interactions energy: -339.354 where: short stacking energy: -127.022 Base-Backbone interact. energy: -0.169 local terms energy: -132.397798 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -467.136206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.136206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.898108 (E_RNA) where: Base-Base interactions energy: -330.028 where: short stacking energy: -125.495 Base-Backbone interact. energy: -0.358 local terms energy: -137.511813 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -40.867 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: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -432.694318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.694318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.736239 (E_RNA) where: Base-Base interactions energy: -315.628 where: short stacking energy: -117.267 Base-Backbone interact. energy: -0.218 local terms energy: -120.890144 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -377.532636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.532636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.439122 (E_RNA) where: Base-Base interactions energy: -263.616 where: short stacking energy: -93.524 Base-Backbone interact. energy: -0.361 local terms energy: -119.462587 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -21.634 Dist. restrs. and SS energy: 5.906 (S_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: 39 Temperature: 1.250000 Total energy: -442.678546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.678546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.761060 (E_RNA) where: Base-Base interactions energy: -316.929 where: short stacking energy: -111.529 Base-Backbone interact. energy: 1.173 local terms energy: -130.005102 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -356.505230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.505230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.144685 (E_RNA) where: Base-Base interactions energy: -259.213 where: short stacking energy: -85.917 Base-Backbone interact. energy: -0.285 local terms energy: -100.645972 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -355.439275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.439275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.482226 (E_RNA) where: Base-Base interactions energy: -247.101 where: short stacking energy: -85.390 Base-Backbone interact. energy: 1.507 local terms energy: -112.887520 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -525.011590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.011590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.335118 (E_RNA) where: Base-Base interactions energy: -381.543 where: short stacking energy: -149.153 Base-Backbone interact. energy: 1.072 local terms energy: -144.863908 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -43.057 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: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -498.920914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.920914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.067818 (E_RNA) where: Base-Base interactions energy: -358.766 where: short stacking energy: -133.918 Base-Backbone interact. energy: 0.758 local terms energy: -142.243209 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -471.804160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.804160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.558924 (E_RNA) where: Base-Base interactions energy: -333.048 where: short stacking energy: -124.255 Base-Backbone interact. energy: 0.083 local terms energy: -140.594753 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -30.948 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: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -472.022733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.022733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.064589 (E_RNA) where: Base-Base interactions energy: -344.121 where: short stacking energy: -127.802 Base-Backbone interact. energy: 2.596 local terms energy: -135.539596 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 5.042 (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: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -472.206583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.206583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.106190 (E_RNA) where: Base-Base interactions energy: -331.816 where: short stacking energy: -123.522 Base-Backbone interact. energy: 0.778 local terms energy: -142.068320 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -35.441 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: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -426.798801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.798801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.936633 (E_RNA) where: Base-Base interactions energy: -314.968 where: short stacking energy: -110.152 Base-Backbone interact. energy: -0.219 local terms energy: -117.749075 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -455.127072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.127072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.887073 (E_RNA) where: Base-Base interactions energy: -328.557 where: short stacking energy: -124.763 Base-Backbone interact. energy: -0.278 local terms energy: -129.051504 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -355.914204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.914204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.786791 (E_RNA) where: Base-Base interactions energy: -239.253 where: short stacking energy: -87.585 Base-Backbone interact. energy: -1.363 local terms energy: -123.170826 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -21.695 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -367.695034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.695034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.716375 (E_RNA) where: Base-Base interactions energy: -266.036 where: short stacking energy: -101.242 Base-Backbone interact. energy: 0.891 local terms energy: -108.571476 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -23.875 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -358.121154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.121154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.201308 (E_RNA) where: Base-Base interactions energy: -252.727 where: short stacking energy: -96.380 Base-Backbone interact. energy: -0.272 local terms energy: -116.202359 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -29.145 Dist. restrs. and SS energy: 11.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -529.853942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.853942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.003402 (E_RNA) where: Base-Base interactions energy: -378.833 where: short stacking energy: -143.231 Base-Backbone interact. energy: 3.059 local terms energy: -154.228762 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -498.613069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.613069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.465587 (E_RNA) where: Base-Base interactions energy: -349.273 where: short stacking energy: -132.143 Base-Backbone interact. energy: -1.649 local terms energy: -148.542668 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -38.554 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: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -479.761691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.761691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.791657 (E_RNA) where: Base-Base interactions energy: -329.040 where: short stacking energy: -131.941 Base-Backbone interact. energy: 1.026 local terms energy: -152.904342 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -479.914815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.914815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.114177 (E_RNA) where: Base-Base interactions energy: -340.955 where: short stacking energy: -132.434 Base-Backbone interact. energy: 0.442 local terms energy: -143.601230 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -467.273318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.273318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.217536 (E_RNA) where: Base-Base interactions energy: -328.264 where: short stacking energy: -121.436 Base-Backbone interact. energy: 0.326 local terms energy: -143.280008 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 3.944 (S_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: 41 Temperature: 1.150000 Total energy: -458.302845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.302845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.123924 (E_RNA) where: Base-Base interactions energy: -323.606 where: short stacking energy: -131.103 Base-Backbone interact. energy: -0.034 local terms energy: -137.484109 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -37.500 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: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -426.655858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.655858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.125304 (E_RNA) where: Base-Base interactions energy: -306.279 where: short stacking energy: -113.028 Base-Backbone interact. energy: -0.046 local terms energy: -122.800925 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 2.469 (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: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -369.036627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.036627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.967209 (E_RNA) where: Base-Base interactions energy: -277.610 where: short stacking energy: -100.487 Base-Backbone interact. energy: 0.145 local terms energy: -109.502129 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 17.931 (S_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: 41 Temperature: 1.300000 Total energy: -373.471998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.471998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.136537 (E_RNA) where: Base-Base interactions energy: -260.105 where: short stacking energy: -94.596 Base-Backbone interact. energy: -0.202 local terms energy: -118.829078 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -325.401790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.401790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.553318 (E_RNA) where: Base-Base interactions energy: -229.711 where: short stacking energy: -90.672 Base-Backbone interact. energy: -0.663 local terms energy: -106.179577 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -25.489 Dist. restrs. and SS energy: 11.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -520.487778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.487778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.072391 (E_RNA) where: Base-Base interactions energy: -373.556 where: short stacking energy: -143.705 Base-Backbone interact. energy: -0.844 local terms energy: -146.672643 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -41.982 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: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -496.242937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.242937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.068965 (E_RNA) where: Base-Base interactions energy: -349.914 where: short stacking energy: -143.183 Base-Backbone interact. energy: -2.231 local terms energy: -145.923975 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -40.688 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: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -496.407230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.407230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.289063 (E_RNA) where: Base-Base interactions energy: -355.638 where: short stacking energy: -133.033 Base-Backbone interact. energy: -0.407 local terms energy: -145.244055 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -470.010977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.010977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.785433 (E_RNA) where: Base-Base interactions energy: -336.085 where: short stacking energy: -124.880 Base-Backbone interact. energy: -0.387 local terms energy: -136.313748 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -32.530 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -451.680260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.680260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.940754 (E_RNA) where: Base-Base interactions energy: -325.604 where: short stacking energy: -124.766 Base-Backbone interact. energy: -0.352 local terms energy: -127.984990 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 2.260 (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: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -460.038940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.038940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.462032 (E_RNA) where: Base-Base interactions energy: -330.586 where: short stacking energy: -118.006 Base-Backbone interact. energy: 1.637 local terms energy: -131.512682 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -386.841589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.841589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.685520 (E_RNA) where: Base-Base interactions energy: -280.476 where: short stacking energy: -107.163 Base-Backbone interact. energy: -1.186 local terms energy: -113.024473 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -23.651 Dist. restrs. and SS energy: 7.844 (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: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -422.225579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.225579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.253274 (E_RNA) where: Base-Base interactions energy: -294.661 where: short stacking energy: -114.729 Base-Backbone interact. energy: -0.801 local terms energy: -131.790811 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 5.028 (S_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: 42 Temperature: 1.300000 Total energy: -364.555367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.555367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.864544 (E_RNA) where: Base-Base interactions energy: -263.605 where: short stacking energy: -98.333 Base-Backbone interact. energy: -0.022 local terms energy: -113.236759 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 12.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -344.642402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.642402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.679178 (E_RNA) where: Base-Base interactions energy: -254.481 where: short stacking energy: -101.526 Base-Backbone interact. energy: -0.473 local terms energy: -102.607558 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 9.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.883 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -518.079669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.079669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.125362 (E_RNA) where: Base-Base interactions energy: -374.111 where: short stacking energy: -140.034 Base-Backbone interact. energy: -0.023 local terms energy: -144.991736 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -500.303994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.303994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.647479 (E_RNA) where: Base-Base interactions energy: -366.126 where: short stacking energy: -146.091 Base-Backbone interact. energy: -0.622 local terms energy: -141.341935 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 7.343 (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: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -494.708696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.708696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.003404 (E_RNA) where: Base-Base interactions energy: -355.804 where: short stacking energy: -138.712 Base-Backbone interact. energy: 2.593 local terms energy: -142.793020 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -477.058724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.058724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.241858 (E_RNA) where: Base-Base interactions energy: -344.370 where: short stacking energy: -126.771 Base-Backbone interact. energy: -0.038 local terms energy: -132.833182 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -33.310 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: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -463.249054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.249054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.253261 (E_RNA) where: Base-Base interactions energy: -331.537 where: short stacking energy: -126.578 Base-Backbone interact. energy: -0.317 local terms energy: -133.399416 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -33.049 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: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -469.117317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.117317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.658701 (E_RNA) where: Base-Base interactions energy: -344.710 where: short stacking energy: -122.062 Base-Backbone interact. energy: 3.660 local terms energy: -128.609476 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -379.117322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.117322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.099695 (E_RNA) where: Base-Base interactions energy: -266.424 where: short stacking energy: -87.201 Base-Backbone interact. energy: 0.241 local terms energy: -119.917002 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 6.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -380.529485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.529485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.981592 (E_RNA) where: Base-Base interactions energy: -269.847 where: short stacking energy: -96.707 Base-Backbone interact. energy: -0.320 local terms energy: -113.142848 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -414.654657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.654657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.366239 (E_RNA) where: Base-Base interactions energy: -295.529 where: short stacking energy: -108.466 Base-Backbone interact. energy: -1.683 local terms energy: -123.128107 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -409.368586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.368586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.770999 (E_RNA) where: Base-Base interactions energy: -292.010 where: short stacking energy: -118.264 Base-Backbone interact. energy: 0.047 local terms energy: -121.188831 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -512.091770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.091770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.378309 (E_RNA) where: Base-Base interactions energy: -364.883 where: short stacking energy: -146.008 Base-Backbone interact. energy: -0.434 local terms energy: -152.061133 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -522.443791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.443791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.661446 (E_RNA) where: Base-Base interactions energy: -359.926 where: short stacking energy: -129.188 Base-Backbone interact. energy: 0.321 local terms energy: -163.056393 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -42.957 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: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -499.591514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.591514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.219281 (E_RNA) where: Base-Base interactions energy: -355.654 where: short stacking energy: -133.183 Base-Backbone interact. energy: 1.164 local terms energy: -147.381198 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -477.265513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.265513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.260332 (E_RNA) where: Base-Base interactions energy: -340.316 where: short stacking energy: -128.897 Base-Backbone interact. energy: 1.221 local terms energy: -139.165190 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -472.642030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.642030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.996966 (E_RNA) where: Base-Base interactions energy: -336.860 where: short stacking energy: -118.512 Base-Backbone interact. energy: 2.152 local terms energy: -140.288552 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. 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: -471.328408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.328408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.316462 (E_RNA) where: Base-Base interactions energy: -331.799 where: short stacking energy: -122.746 Base-Backbone interact. energy: 1.215 local terms energy: -141.893344 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -410.796727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.796727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.504116 (E_RNA) where: Base-Base interactions energy: -299.611 where: short stacking energy: -116.826 Base-Backbone interact. energy: -0.262 local terms energy: -117.183640 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -380.951507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.951507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.124894 (E_RNA) where: Base-Base interactions energy: -277.986 where: short stacking energy: -98.274 Base-Backbone interact. energy: 3.396 local terms energy: -111.535495 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -426.357800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.357800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.288657 (E_RNA) where: Base-Base interactions energy: -318.974 where: short stacking energy: -117.363 Base-Backbone interact. energy: -0.786 local terms energy: -108.528641 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -11.013 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -418.366730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.366730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.637306 (E_RNA) where: Base-Base interactions energy: -299.394 where: short stacking energy: -111.438 Base-Backbone interact. energy: 2.054 local terms energy: -122.297353 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -509.135330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.135330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.967213 (E_RNA) where: Base-Base interactions energy: -365.794 where: short stacking energy: -137.870 Base-Backbone interact. energy: 0.070 local terms energy: -150.243105 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 6.832 (S_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: 45 Temperature: 0.950000 Total energy: -505.762061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.762061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.092500 (E_RNA) where: Base-Base interactions energy: -356.181 where: short stacking energy: -132.316 Base-Backbone interact. energy: -0.260 local terms energy: -151.041122 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -510.419359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.419359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.292565 (E_RNA) where: Base-Base interactions energy: -361.060 where: short stacking energy: -139.171 Base-Backbone interact. energy: -1.622 local terms energy: -148.610884 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -40.582 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: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -481.262014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.262014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.868297 (E_RNA) where: Base-Base interactions energy: -345.127 where: short stacking energy: -127.821 Base-Backbone interact. energy: 0.149 local terms energy: -136.890121 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -39.899 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: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -472.961878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.961878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.829299 (E_RNA) where: Base-Base interactions energy: -342.081 where: short stacking energy: -123.124 Base-Backbone interact. energy: 0.759 local terms energy: -133.508012 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -37.813 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: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -465.157028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.157028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.294593 (E_RNA) where: Base-Base interactions energy: -338.839 where: short stacking energy: -128.571 Base-Backbone interact. energy: 0.984 local terms energy: -130.439253 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -410.952478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.952478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.038520 (E_RNA) where: Base-Base interactions energy: -301.796 where: short stacking energy: -116.612 Base-Backbone interact. energy: 0.149 local terms energy: -116.477866 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -32.399 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -438.494514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.494514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.305294 (E_RNA) where: Base-Base interactions energy: -316.987 where: short stacking energy: -117.746 Base-Backbone interact. energy: -1.373 local terms energy: -123.945113 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 3.811 (S_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: -349.202139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.202139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.621041 (E_RNA) where: Base-Base interactions energy: -247.302 where: short stacking energy: -90.607 Base-Backbone interact. energy: -0.145 local terms energy: -108.174718 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -413.940715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.940715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.660210 (E_RNA) where: Base-Base interactions energy: -307.333 where: short stacking energy: -117.608 Base-Backbone interact. energy: 0.920 local terms energy: -109.247031 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -33.699 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: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -511.974499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.974499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.830867 (E_RNA) where: Base-Base interactions energy: -369.108 where: short stacking energy: -137.828 Base-Backbone interact. energy: -0.486 local terms energy: -150.807905 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 7.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -498.600211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.600211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.159209 (E_RNA) where: Base-Base interactions energy: -352.172 where: short stacking energy: -127.702 Base-Backbone interact. energy: -1.568 local terms energy: -145.419705 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -39.188 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: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -500.235617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.235617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.631475 (E_RNA) where: Base-Base interactions energy: -352.713 where: short stacking energy: -134.617 Base-Backbone interact. energy: -0.869 local terms energy: -147.050025 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -37.793 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: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -465.186294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.186294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.677092 (E_RNA) where: Base-Base interactions energy: -328.706 where: short stacking energy: -121.184 Base-Backbone interact. energy: -0.465 local terms energy: -136.506357 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -478.634116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.634116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.854645 (E_RNA) where: Base-Base interactions energy: -335.900 where: short stacking energy: -124.755 Base-Backbone interact. energy: -0.813 local terms energy: -143.141552 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -36.680 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: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -446.508022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.508022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.512415 (E_RNA) where: Base-Base interactions energy: -324.890 where: short stacking energy: -116.119 Base-Backbone interact. energy: 0.525 local terms energy: -124.147960 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -33.164 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: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -459.170896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.170896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.002630 (E_RNA) where: Base-Base interactions energy: -335.836 where: short stacking energy: -122.734 Base-Backbone interact. energy: 0.670 local terms energy: -124.837099 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -38.757 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: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -393.717178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.717178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.267337 (E_RNA) where: Base-Base interactions energy: -280.942 where: short stacking energy: -105.925 Base-Backbone interact. energy: 0.493 local terms energy: -115.818704 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -423.156463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.156463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.543416 (E_RNA) where: Base-Base interactions energy: -299.523 where: short stacking energy: -109.047 Base-Backbone interact. energy: -0.011 local terms energy: -125.010089 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -318.458241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.458241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.894269 (E_RNA) where: Base-Base interactions energy: -216.192 where: short stacking energy: -70.486 Base-Backbone interact. energy: 0.242 local terms energy: -115.944483 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 13.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -516.092012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.092012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.784053 (E_RNA) where: Base-Base interactions energy: -375.508 where: short stacking energy: -148.071 Base-Backbone interact. energy: -0.298 local terms energy: -146.453684 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -515.361375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.361375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.046791 (E_RNA) where: Base-Base interactions energy: -361.037 where: short stacking energy: -136.924 Base-Backbone interact. energy: -1.332 local terms energy: -153.677164 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -495.690555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.690555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.235040 (E_RNA) where: Base-Base interactions energy: -350.003 where: short stacking energy: -136.191 Base-Backbone interact. energy: -0.261 local terms energy: -146.970135 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -459.971109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.971109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.573878 (E_RNA) where: Base-Base interactions energy: -316.230 where: short stacking energy: -114.397 Base-Backbone interact. energy: 1.193 local terms energy: -149.536826 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -456.387303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.387303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.751669 (E_RNA) where: Base-Base interactions energy: -331.547 where: short stacking energy: -126.910 Base-Backbone interact. energy: -0.460 local terms energy: -129.745252 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -489.837774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.837774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.074585 (E_RNA) where: Base-Base interactions energy: -357.824 where: short stacking energy: -129.948 Base-Backbone interact. energy: -0.424 local terms energy: -131.826425 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -40.436 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: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -446.517871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.517871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.094460 (E_RNA) where: Base-Base interactions energy: -328.422 where: short stacking energy: -120.092 Base-Backbone interact. energy: 0.551 local terms energy: -121.223503 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -433.112417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.112417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.361295 (E_RNA) where: Base-Base interactions energy: -312.948 where: short stacking energy: -119.239 Base-Backbone interact. energy: -0.130 local terms energy: -122.414529 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -392.247372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.247372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.721628 (E_RNA) where: Base-Base interactions energy: -288.496 where: short stacking energy: -104.249 Base-Backbone interact. energy: -1.404 local terms energy: -111.821986 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 9.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -260.763180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.763180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.842653 (E_RNA) where: Base-Base interactions energy: -196.336 where: short stacking energy: -72.163 Base-Backbone interact. energy: 2.505 local terms energy: -80.012429 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -10.980 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -15.084 Dist. restrs. and SS energy: 13.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -525.833173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.833173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.211567 (E_RNA) where: Base-Base interactions energy: -378.022 where: short stacking energy: -139.267 Base-Backbone interact. energy: 0.708 local terms energy: -148.897291 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -37.870 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: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -514.116352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.116352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.834299 (E_RNA) where: Base-Base interactions energy: -367.838 where: short stacking energy: -141.913 Base-Backbone interact. energy: -0.890 local terms energy: -147.106441 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -45.828 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: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -485.232267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.232267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.812001 (E_RNA) where: Base-Base interactions energy: -342.155 where: short stacking energy: -127.591 Base-Backbone interact. energy: -0.269 local terms energy: -144.387804 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -482.116012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.116012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.718812 (E_RNA) where: Base-Base interactions energy: -347.725 where: short stacking energy: -136.900 Base-Backbone interact. energy: -0.086 local terms energy: -136.907390 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -501.738456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.738456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.084077 (E_RNA) where: Base-Base interactions energy: -359.006 where: short stacking energy: -131.396 Base-Backbone interact. energy: -0.470 local terms energy: -142.607874 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -42.901 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: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -467.847973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.847973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.417179 (E_RNA) where: Base-Base interactions energy: -338.426 where: short stacking energy: -125.245 Base-Backbone interact. energy: -0.453 local terms energy: -129.537900 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -438.069186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.069186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.450633 (E_RNA) where: Base-Base interactions energy: -317.438 where: short stacking energy: -119.679 Base-Backbone interact. energy: -0.030 local terms energy: -122.982819 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -36.361 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: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -434.866372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.866372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.781681 (E_RNA) where: Base-Base interactions energy: -308.835 where: short stacking energy: -116.078 Base-Backbone interact. energy: -0.175 local terms energy: -127.771954 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -380.625838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.625838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.745231 (E_RNA) where: Base-Base interactions energy: -274.063 where: short stacking energy: -102.444 Base-Backbone interact. energy: 0.602 local terms energy: -111.283571 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 4.119 (S_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: 48 Temperature: 1.350000 Total energy: -291.907315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.907315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.481648 (E_RNA) where: Base-Base interactions energy: -191.075 where: short stacking energy: -66.393 Base-Backbone interact. energy: -0.567 local terms energy: -115.839580 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 15.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -519.741925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.741925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.336816 (E_RNA) where: Base-Base interactions energy: -366.745 where: short stacking energy: -135.369 Base-Backbone interact. energy: 0.243 local terms energy: -153.834798 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -37.866 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: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -503.403253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.403253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.825728 (E_RNA) where: Base-Base interactions energy: -361.008 where: short stacking energy: -138.761 Base-Backbone interact. energy: -0.258 local terms energy: -142.560024 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -41.148 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: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -498.230244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.230244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.278816 (E_RNA) where: Base-Base interactions energy: -356.572 where: short stacking energy: -127.579 Base-Backbone interact. energy: -0.521 local terms energy: -143.066224 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -502.353033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.353033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.638087 (E_RNA) where: Base-Base interactions energy: -356.982 where: short stacking energy: -132.749 Base-Backbone interact. energy: -0.562 local terms energy: -145.093950 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -38.703 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: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -487.906358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.906358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.272579 (E_RNA) where: Base-Base interactions energy: -351.995 where: short stacking energy: -129.934 Base-Backbone interact. energy: -1.249 local terms energy: -136.028349 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -36.689 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: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -460.966422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.966422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.066559 (E_RNA) where: Base-Base interactions energy: -333.382 where: short stacking energy: -121.502 Base-Backbone interact. energy: -0.176 local terms energy: -128.508593 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 1.100 (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: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -450.987913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.987913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.470080 (E_RNA) where: Base-Base interactions energy: -325.069 where: short stacking energy: -122.221 Base-Backbone interact. energy: -0.109 local terms energy: -128.291440 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 2.482 (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: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -437.582350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.582350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.069085 (E_RNA) where: Base-Base interactions energy: -323.538 where: short stacking energy: -125.694 Base-Backbone interact. energy: -0.510 local terms energy: -117.020642 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -30.946 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: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -361.654416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.654416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.502501 (E_RNA) where: Base-Base interactions energy: -265.675 where: short stacking energy: -88.370 Base-Backbone interact. energy: 2.764 local terms energy: -103.592087 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -295.107486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.107486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.936269 (E_RNA) where: Base-Base interactions energy: -215.901 where: short stacking energy: -79.972 Base-Backbone interact. energy: 0.293 local terms energy: -93.328206 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -6.000 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 13.829 (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: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -514.025743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.025743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.386005 (E_RNA) where: Base-Base interactions energy: -369.251 where: short stacking energy: -144.003 Base-Backbone interact. energy: 0.904 local terms energy: -146.038852 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -515.193315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.193315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.756613 (E_RNA) where: Base-Base interactions energy: -357.806 where: short stacking energy: -132.803 Base-Backbone interact. energy: -1.828 local terms energy: -156.122408 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -41.317 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: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -506.335597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.335597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.486395 (E_RNA) where: Base-Base interactions energy: -364.433 where: short stacking energy: -131.027 Base-Backbone interact. energy: -0.270 local terms energy: -141.784052 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -41.140 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: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -498.283883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.283883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.241912 (E_RNA) where: Base-Base interactions energy: -359.440 where: short stacking energy: -136.700 Base-Backbone interact. energy: -0.425 local terms energy: -140.376567 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -39.152 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: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -474.193538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.193538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.114871 (E_RNA) where: Base-Base interactions energy: -332.037 where: short stacking energy: -122.884 Base-Backbone interact. energy: 0.045 local terms energy: -143.602227 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 0.921 (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: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -434.469036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.469036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.460347 (E_RNA) where: Base-Base interactions energy: -318.461 where: short stacking energy: -110.888 Base-Backbone interact. energy: -0.485 local terms energy: -118.513427 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -446.721346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.721346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.509150 (E_RNA) where: Base-Base interactions energy: -310.440 where: short stacking energy: -115.706 Base-Backbone interact. energy: 2.350 local terms energy: -139.418765 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -38.427 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: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -455.629607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.629607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.029796 (E_RNA) where: Base-Base interactions energy: -323.146 where: short stacking energy: -122.422 Base-Backbone interact. energy: -0.012 local terms energy: -134.950386 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -358.754525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.754525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.549614 (E_RNA) where: Base-Base interactions energy: -251.172 where: short stacking energy: -98.895 Base-Backbone interact. energy: 0.613 local terms energy: -114.990956 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -23.509 Dist. restrs. and SS energy: 6.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -312.684791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.684791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.428004 (E_RNA) where: Base-Base interactions energy: -232.655 where: short stacking energy: -67.116 Base-Backbone interact. energy: 0.297 local terms energy: -91.069915 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -13.423 Dist. restrs. and SS energy: 10.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -514.820293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.820293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.192871 (E_RNA) where: Base-Base interactions energy: -365.256 where: short stacking energy: -136.609 Base-Backbone interact. energy: 0.224 local terms energy: -150.160591 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -42.982 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: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -522.025029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.025029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.477226 (E_RNA) where: Base-Base interactions energy: -368.990 where: short stacking energy: -140.430 Base-Backbone interact. energy: 0.909 local terms energy: -154.395987 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -39.583 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: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -487.047381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.047381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.974325 (E_RNA) where: Base-Base interactions energy: -346.363 where: short stacking energy: -126.825 Base-Backbone interact. energy: 1.319 local terms energy: -145.929800 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 3.927 (S_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: 51 Temperature: 1.050000 Total energy: -481.568077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.568077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.939073 (E_RNA) where: Base-Base interactions energy: -348.169 where: short stacking energy: -131.203 Base-Backbone interact. energy: -0.641 local terms energy: -139.129175 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 6.371 (S_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: 51 Temperature: 1.100000 Total energy: -482.450251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.450251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.379500 (E_RNA) where: Base-Base interactions energy: -345.168 where: short stacking energy: -131.274 Base-Backbone interact. energy: 1.502 local terms energy: -140.907444 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -463.816175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.816175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.003307 (E_RNA) where: Base-Base interactions energy: -338.736 where: short stacking energy: -127.626 Base-Backbone interact. energy: 1.545 local terms energy: -127.812439 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -457.828019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.828019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.428263 (E_RNA) where: Base-Base interactions energy: -335.711 where: short stacking energy: -123.535 Base-Backbone interact. energy: -1.090 local terms energy: -121.627164 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -38.199 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: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -428.060325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.060325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.355930 (E_RNA) where: Base-Base interactions energy: -302.931 where: short stacking energy: -118.136 Base-Backbone interact. energy: 2.285 local terms energy: -130.710423 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -312.915739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.915739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.581319 (E_RNA) where: Base-Base interactions energy: -220.206 where: short stacking energy: -83.099 Base-Backbone interact. energy: -0.627 local terms energy: -100.748422 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: 8.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -315.597189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.597189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.755633 (E_RNA) where: Base-Base interactions energy: -209.944 where: short stacking energy: -81.258 Base-Backbone interact. energy: -0.443 local terms energy: -116.368998 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 11.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -527.833337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.833337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.168154 (E_RNA) where: Base-Base interactions energy: -374.149 where: short stacking energy: -148.078 Base-Backbone interact. energy: -0.465 local terms energy: -153.554428 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -507.129731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.129731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.304415 (E_RNA) where: Base-Base interactions energy: -360.726 where: short stacking energy: -135.232 Base-Backbone interact. energy: -1.119 local terms energy: -145.459552 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -38.786 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: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -486.230107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.230107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.999577 (E_RNA) where: Base-Base interactions energy: -342.327 where: short stacking energy: -127.760 Base-Backbone interact. energy: -0.254 local terms energy: -148.538656 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -486.521213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.521213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.086023 (E_RNA) where: Base-Base interactions energy: -343.359 where: short stacking energy: -126.120 Base-Backbone interact. energy: -0.955 local terms energy: -142.772054 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -31.995 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: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -492.476825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.476825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.035697 (E_RNA) where: Base-Base interactions energy: -351.672 where: short stacking energy: -138.748 Base-Backbone interact. energy: -0.422 local terms energy: -140.941415 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -39.510 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: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -452.962655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.962655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.432486 (E_RNA) where: Base-Base interactions energy: -321.640 where: short stacking energy: -124.652 Base-Backbone interact. energy: -0.187 local terms energy: -132.605346 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -36.877 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: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -436.020059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.020059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.640926 (E_RNA) where: Base-Base interactions energy: -308.030 where: short stacking energy: -113.754 Base-Backbone interact. energy: 1.173 local terms energy: -133.783573 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -445.641880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.641880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.585041 (E_RNA) where: Base-Base interactions energy: -331.005 where: short stacking energy: -118.973 Base-Backbone interact. energy: -0.407 local terms energy: -115.172859 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -33.035 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: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -329.118536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.118536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.973716 (E_RNA) where: Base-Base interactions energy: -231.036 where: short stacking energy: -78.145 Base-Backbone interact. energy: -0.794 local terms energy: -103.143999 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -313.135883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.135883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.188810 (E_RNA) where: Base-Base interactions energy: -235.423 where: short stacking energy: -74.377 Base-Backbone interact. energy: 0.549 local terms energy: -91.314294 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -20.210 Dist. restrs. and SS energy: 13.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -521.734627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.734627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.387011 (E_RNA) where: Base-Base interactions energy: -369.533 where: short stacking energy: -138.344 Base-Backbone interact. energy: -0.382 local terms energy: -152.471958 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -506.885556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.885556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.743487 (E_RNA) where: Base-Base interactions energy: -365.499 where: short stacking energy: -138.855 Base-Backbone interact. energy: -1.096 local terms energy: -141.148799 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -508.937607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.937607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.688163 (E_RNA) where: Base-Base interactions energy: -353.951 where: short stacking energy: -136.322 Base-Backbone interact. energy: -0.390 local terms energy: -155.347162 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -44.893 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: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -486.082296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.082296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.445171 (E_RNA) where: Base-Base interactions energy: -351.280 where: short stacking energy: -127.343 Base-Backbone interact. energy: 1.183 local terms energy: -136.348744 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -496.036856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.036856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.292599 (E_RNA) where: Base-Base interactions energy: -355.561 where: short stacking energy: -132.890 Base-Backbone interact. energy: -0.725 local terms energy: -140.006777 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -441.321502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.321502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.032953 (E_RNA) where: Base-Base interactions energy: -317.204 where: short stacking energy: -115.560 Base-Backbone interact. energy: -0.026 local terms energy: -126.802570 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -428.608755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.608755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.700643 (E_RNA) where: Base-Base interactions energy: -303.610 where: short stacking energy: -105.395 Base-Backbone interact. energy: -1.062 local terms energy: -128.029187 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 4.092 (S_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: 53 Temperature: 1.250000 Total energy: -439.782198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.782198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.189661 (E_RNA) where: Base-Base interactions energy: -321.625 where: short stacking energy: -121.812 Base-Backbone interact. energy: -0.770 local terms energy: -118.794072 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -363.945016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.945016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.208895 (E_RNA) where: Base-Base interactions energy: -265.160 where: short stacking energy: -87.179 Base-Backbone interact. energy: 6.137 local terms energy: -109.186089 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -285.643319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.643319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.505599 (E_RNA) where: Base-Base interactions energy: -198.857 where: short stacking energy: -72.717 Base-Backbone interact. energy: -0.137 local terms energy: -96.511493 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 9.862 (S_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: 54 Temperature: 0.900000 Total energy: -522.077536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.077536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.632338 (E_RNA) where: Base-Base interactions energy: -372.611 where: short stacking energy: -142.900 Base-Backbone interact. energy: -0.544 local terms energy: -149.476935 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -38.730 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: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -532.562888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.562888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.818039 (E_RNA) where: Base-Base interactions energy: -371.713 where: short stacking energy: -143.948 Base-Backbone interact. energy: -0.130 local terms energy: -160.974764 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -45.831 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: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -496.602792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.602792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.452321 (E_RNA) where: Base-Base interactions energy: -357.880 where: short stacking energy: -135.636 Base-Backbone interact. energy: -0.528 local terms energy: -139.044359 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -36.428 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: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -498.462172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.462172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.920732 (E_RNA) where: Base-Base interactions energy: -349.857 where: short stacking energy: -124.418 Base-Backbone interact. energy: -0.379 local terms energy: -148.697340 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -459.835321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.835321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.726408 (E_RNA) where: Base-Base interactions energy: -327.157 where: short stacking energy: -132.332 Base-Backbone interact. energy: 0.447 local terms energy: -137.015700 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -36.772 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: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -487.080531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.080531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.614417 (E_RNA) where: Base-Base interactions energy: -345.263 where: short stacking energy: -130.630 Base-Backbone interact. energy: 2.962 local terms energy: -145.313795 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -461.309008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.309008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.213138 (E_RNA) where: Base-Base interactions energy: -329.435 where: short stacking energy: -118.311 Base-Backbone interact. energy: -0.801 local terms energy: -131.977512 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -434.919523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.919523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.772823 (E_RNA) where: Base-Base interactions energy: -295.864 where: short stacking energy: -105.072 Base-Backbone interact. energy: -0.882 local terms energy: -141.027121 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -32.401 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: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -362.380635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.380635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.356887 (E_RNA) where: Base-Base interactions energy: -268.099 where: short stacking energy: -92.621 Base-Backbone interact. energy: -0.023 local terms energy: -99.234709 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -309.703731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.703731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.874325 (E_RNA) where: Base-Base interactions energy: -220.737 where: short stacking energy: -72.025 Base-Backbone interact. energy: 2.910 local terms energy: -99.047229 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: 7.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -524.881093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.881093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.988814 (E_RNA) where: Base-Base interactions energy: -367.986 where: short stacking energy: -144.460 Base-Backbone interact. energy: 4.049 local terms energy: -161.051414 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -42.419 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: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -501.157292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.157292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.396250 (E_RNA) where: Base-Base interactions energy: -354.378 where: short stacking energy: -124.631 Base-Backbone interact. energy: -1.826 local terms energy: -145.192695 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -35.013 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: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -516.636970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.636970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.853711 (E_RNA) where: Base-Base interactions energy: -368.862 where: short stacking energy: -142.887 Base-Backbone interact. energy: -0.737 local terms energy: -147.254830 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -44.364 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: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -511.377564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.377564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.483097 (E_RNA) where: Base-Base interactions energy: -364.558 where: short stacking energy: -136.072 Base-Backbone interact. energy: -0.520 local terms energy: -146.405000 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -46.058 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: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -446.620670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.620670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.402770 (E_RNA) where: Base-Base interactions energy: -317.775 where: short stacking energy: -119.160 Base-Backbone interact. energy: -1.171 local terms energy: -131.457352 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -454.745260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.745260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.987477 (E_RNA) where: Base-Base interactions energy: -320.383 where: short stacking energy: -113.159 Base-Backbone interact. energy: 2.911 local terms energy: -138.514811 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -481.054376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.054376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.515828 (E_RNA) where: Base-Base interactions energy: -342.582 where: short stacking energy: -125.864 Base-Backbone interact. energy: -1.503 local terms energy: -138.430988 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 1.461 (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: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -416.080092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.080092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.565325 (E_RNA) where: Base-Base interactions energy: -302.570 where: short stacking energy: -109.677 Base-Backbone interact. energy: -0.543 local terms energy: -114.452487 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -29.902 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -359.533604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.533604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.410109 (E_RNA) where: Base-Base interactions energy: -253.895 where: short stacking energy: -88.458 Base-Backbone interact. energy: 5.032 local terms energy: -116.547062 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -24.905 Dist. restrs. and SS energy: 5.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -330.118266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.118266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.127636 (E_RNA) where: Base-Base interactions energy: -242.312 where: short stacking energy: -75.859 Base-Backbone interact. energy: -0.164 local terms energy: -94.651837 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -10.239 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 7.009 (S_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: 56 Temperature: 0.900000 Total energy: -518.667861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.667861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.278268 (E_RNA) where: Base-Base interactions energy: -360.164 where: short stacking energy: -132.822 Base-Backbone interact. energy: 0.075 local terms energy: -159.189473 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -37.642 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: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -504.617637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.617637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.612889 (E_RNA) where: Base-Base interactions energy: -359.893 where: short stacking energy: -135.571 Base-Backbone interact. energy: -0.020 local terms energy: -145.699340 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -519.533853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.533853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.856820 (E_RNA) where: Base-Base interactions energy: -367.324 where: short stacking energy: -143.404 Base-Backbone interact. energy: -0.177 local terms energy: -152.355315 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -47.969 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: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -509.925587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.925587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.226573 (E_RNA) where: Base-Base interactions energy: -366.183 where: short stacking energy: -136.784 Base-Backbone interact. energy: -0.006 local terms energy: -144.359945 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -470.397274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.397274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.845131 (E_RNA) where: Base-Base interactions energy: -336.129 where: short stacking energy: -114.027 Base-Backbone interact. energy: 0.375 local terms energy: -135.090395 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -34.584 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: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -435.102953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.102953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.827252 (E_RNA) where: Base-Base interactions energy: -314.680 where: short stacking energy: -107.017 Base-Backbone interact. energy: 2.705 local terms energy: -123.852350 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -32.449 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: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -460.195628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.195628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.437003 (E_RNA) where: Base-Base interactions energy: -332.200 where: short stacking energy: -117.941 Base-Backbone interact. energy: 0.908 local terms energy: -130.145258 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -34.106 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: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -424.427946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.427946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.495668 (E_RNA) where: Base-Base interactions energy: -301.442 where: short stacking energy: -108.716 Base-Backbone interact. energy: 1.047 local terms energy: -128.101268 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -374.494686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.494686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.258981 (E_RNA) where: Base-Base interactions energy: -280.053 where: short stacking energy: -93.477 Base-Backbone interact. energy: -2.278 local terms energy: -95.044641 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -399.484899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.484899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.135353 (E_RNA) where: Base-Base interactions energy: -300.694 where: short stacking energy: -105.173 Base-Backbone interact. energy: -0.556 local terms energy: -99.884943 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -522.005693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.005693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.243575 (E_RNA) where: Base-Base interactions energy: -370.706 where: short stacking energy: -143.223 Base-Backbone interact. energy: -0.419 local terms energy: -151.118952 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -42.560 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: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -514.380838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.380838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.572418 (E_RNA) where: Base-Base interactions energy: -365.321 where: short stacking energy: -144.249 Base-Backbone interact. energy: -0.173 local terms energy: -149.078097 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -43.843 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: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -493.678660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.678660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.078425 (E_RNA) where: Base-Base interactions energy: -351.352 where: short stacking energy: -131.030 Base-Backbone interact. energy: -0.790 local terms energy: -141.936954 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -36.016 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: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -510.670701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.670701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.858025 (E_RNA) where: Base-Base interactions energy: -367.406 where: short stacking energy: -143.081 Base-Backbone interact. energy: -0.209 local terms energy: -143.243680 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -41.785 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: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -470.449968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.449968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.249540 (E_RNA) where: Base-Base interactions energy: -341.172 where: short stacking energy: -122.106 Base-Backbone interact. energy: -1.017 local terms energy: -130.059940 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -474.782032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.782032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.111014 (E_RNA) where: Base-Base interactions energy: -347.199 where: short stacking energy: -135.346 Base-Backbone interact. energy: 3.237 local terms energy: -131.195537 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -409.391113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.391113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.066458 (E_RNA) where: Base-Base interactions energy: -277.341 where: short stacking energy: -111.319 Base-Backbone interact. energy: 1.296 local terms energy: -136.021462 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -433.404671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.404671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.433591 (E_RNA) where: Base-Base interactions energy: -309.043 where: short stacking energy: -113.082 Base-Backbone interact. energy: -0.920 local terms energy: -126.470388 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 3.029 (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: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -381.948531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.948531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.166379 (E_RNA) where: Base-Base interactions energy: -272.148 where: short stacking energy: -94.916 Base-Backbone interact. energy: 0.202 local terms energy: -113.219482 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -30.724 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -391.420836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.420836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.861861 (E_RNA) where: Base-Base interactions energy: -266.729 where: short stacking energy: -93.438 Base-Backbone interact. energy: -2.175 local terms energy: -124.957769 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -528.107530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.107530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.340203 (E_RNA) where: Base-Base interactions energy: -374.630 where: short stacking energy: -147.641 Base-Backbone interact. energy: -0.443 local terms energy: -153.266494 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -44.508 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: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -512.217492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.217492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.774490 (E_RNA) where: Base-Base interactions energy: -363.151 where: short stacking energy: -142.366 Base-Backbone interact. energy: -0.900 local terms energy: -148.723683 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -528.032585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.032585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.147202 (E_RNA) where: Base-Base interactions energy: -371.839 where: short stacking energy: -140.993 Base-Backbone interact. energy: -0.062 local terms energy: -156.245745 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -43.259 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: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -494.284349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.284349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.310040 (E_RNA) where: Base-Base interactions energy: -350.504 where: short stacking energy: -133.544 Base-Backbone interact. energy: 1.785 local terms energy: -146.590626 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 1.026 (S_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: -479.893585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.893585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.222358 (E_RNA) where: Base-Base interactions energy: -339.974 where: short stacking energy: -120.160 Base-Backbone interact. energy: -0.151 local terms energy: -141.096533 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 1.329 (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: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -481.553252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.553252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.962108 (E_RNA) where: Base-Base interactions energy: -343.037 where: short stacking energy: -128.294 Base-Backbone interact. energy: 0.855 local terms energy: -139.780366 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -460.965034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.965034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.688292 (E_RNA) where: Base-Base interactions energy: -331.615 where: short stacking energy: -125.997 Base-Backbone interact. energy: -0.407 local terms energy: -129.666176 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -416.776320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.776320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.764091 (E_RNA) where: Base-Base interactions energy: -304.131 where: short stacking energy: -113.190 Base-Backbone interact. energy: -0.169 local terms energy: -116.464827 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 3.988 (S_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: 58 Temperature: 1.300000 Total energy: -424.258145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.258145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.266151 (E_RNA) where: Base-Base interactions energy: -304.381 where: short stacking energy: -111.751 Base-Backbone interact. energy: -0.578 local terms energy: -121.307035 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -420.240711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.240711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.701493 (E_RNA) where: Base-Base interactions energy: -300.342 where: short stacking energy: -119.220 Base-Backbone interact. energy: -0.149 local terms energy: -123.211179 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -532.535639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.535639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.812550 (E_RNA) where: Base-Base interactions energy: -370.075 where: short stacking energy: -141.015 Base-Backbone interact. energy: -0.199 local terms energy: -162.538919 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -43.951 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: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -522.177924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.177924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.494476 (E_RNA) where: Base-Base interactions energy: -369.055 where: short stacking energy: -145.159 Base-Backbone interact. energy: -0.126 local terms energy: -153.314036 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -44.689 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: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -508.017890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.017890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.479821 (E_RNA) where: Base-Base interactions energy: -360.364 where: short stacking energy: -135.447 Base-Backbone interact. energy: -0.768 local terms energy: -147.348750 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -37.039 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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -480.022446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.022446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.731114 (E_RNA) where: Base-Base interactions energy: -344.296 where: short stacking energy: -129.038 Base-Backbone interact. energy: -0.424 local terms energy: -136.011492 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -35.729 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: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -475.623939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.623939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.958766 (E_RNA) where: Base-Base interactions energy: -342.394 where: short stacking energy: -125.237 Base-Backbone interact. energy: -0.381 local terms energy: -133.183234 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -494.149495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.149495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.553130 (E_RNA) where: Base-Base interactions energy: -360.214 where: short stacking energy: -132.229 Base-Backbone interact. energy: 6.643 local terms energy: -140.981962 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -462.468645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.468645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.047569 (E_RNA) where: Base-Base interactions energy: -326.316 where: short stacking energy: -120.188 Base-Backbone interact. energy: -1.193 local terms energy: -139.538646 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -441.850914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.850914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.765047 (E_RNA) where: Base-Base interactions energy: -322.268 where: short stacking energy: -110.739 Base-Backbone interact. energy: 0.633 local terms energy: -122.129902 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -398.469498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.469498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.504619 (E_RNA) where: Base-Base interactions energy: -280.046 where: short stacking energy: -102.832 Base-Backbone interact. energy: -0.120 local terms energy: -121.338634 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -404.283753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.283753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.539280 (E_RNA) where: Base-Base interactions energy: -299.470 where: short stacking energy: -107.861 Base-Backbone interact. energy: -0.505 local terms energy: -106.564213 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 2.256 (S_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: 60 Temperature: 0.900000 Total energy: -536.598229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.598229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.685779 (E_RNA) where: Base-Base interactions energy: -386.317 where: short stacking energy: -145.946 Base-Backbone interact. energy: -0.001 local terms energy: -150.368465 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -47.689 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: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -525.205409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.205409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.418466 (E_RNA) where: Base-Base interactions energy: -369.888 where: short stacking energy: -139.218 Base-Backbone interact. energy: -0.256 local terms energy: -155.274528 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -45.174 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: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -506.985153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.985153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.521583 (E_RNA) where: Base-Base interactions energy: -363.273 where: short stacking energy: -137.965 Base-Backbone interact. energy: 0.733 local terms energy: -144.981575 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -38.461 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: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -496.738984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.738984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.243741 (E_RNA) where: Base-Base interactions energy: -352.793 where: short stacking energy: -133.436 Base-Backbone interact. energy: -1.509 local terms energy: -142.941076 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -471.732350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.732350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.328588 (E_RNA) where: Base-Base interactions energy: -339.741 where: short stacking energy: -126.467 Base-Backbone interact. energy: 0.944 local terms energy: -134.531269 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -32.763 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: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -469.179101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.179101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.489116 (E_RNA) where: Base-Base interactions energy: -344.414 where: short stacking energy: -131.414 Base-Backbone interact. energy: 1.764 local terms energy: -127.839353 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -462.526911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.526911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.504844 (E_RNA) where: Base-Base interactions energy: -338.581 where: short stacking energy: -129.725 Base-Backbone interact. energy: -1.175 local terms energy: -123.748491 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -11.624 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -417.760461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.760461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.653337 (E_RNA) where: Base-Base interactions energy: -311.158 where: short stacking energy: -110.467 Base-Backbone interact. energy: -0.345 local terms energy: -111.150143 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -28.344 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: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -429.332841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.332841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.402289 (E_RNA) where: Base-Base interactions energy: -313.865 where: short stacking energy: -113.437 Base-Backbone interact. energy: -0.204 local terms energy: -118.332352 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -28.910 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -427.106101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.106101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.653213 (E_RNA) where: Base-Base interactions energy: -312.526 where: short stacking energy: -119.758 Base-Backbone interact. energy: 0.133 local terms energy: -117.259697 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -548.537750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.537750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.737359 (E_RNA) where: Base-Base interactions energy: -393.501 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.000 local terms energy: -155.236443 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -47.389 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: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -514.551330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.551330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.867507 (E_RNA) where: Base-Base interactions energy: -369.466 where: short stacking energy: -147.313 Base-Backbone interact. energy: -0.265 local terms energy: -145.137173 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -43.068 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: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -506.222346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.222346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.750669 (E_RNA) where: Base-Base interactions energy: -366.859 where: short stacking energy: -134.237 Base-Backbone interact. energy: 2.457 local terms energy: -142.348658 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -39.264 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: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -492.398731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.398731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.283714 (E_RNA) where: Base-Base interactions energy: -346.145 where: short stacking energy: -124.221 Base-Backbone interact. energy: -0.961 local terms energy: -146.177967 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -35.257 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: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -466.228428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.228428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.998892 (E_RNA) where: Base-Base interactions energy: -329.365 where: short stacking energy: -120.422 Base-Backbone interact. energy: -1.074 local terms energy: -136.559277 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -36.059 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: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -464.152708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.152708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.382686 (E_RNA) where: Base-Base interactions energy: -339.981 where: short stacking energy: -124.344 Base-Backbone interact. energy: 0.004 local terms energy: -124.404906 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -34.675 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: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -473.886900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.886900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.151399 (E_RNA) where: Base-Base interactions energy: -341.264 where: short stacking energy: -128.172 Base-Backbone interact. energy: -0.397 local terms energy: -132.490122 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -455.096390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.096390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.876523 (E_RNA) where: Base-Base interactions energy: -322.791 where: short stacking energy: -121.296 Base-Backbone interact. energy: 0.583 local terms energy: -136.668432 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -418.858044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.858044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.034592 (E_RNA) where: Base-Base interactions energy: -299.197 where: short stacking energy: -104.720 Base-Backbone interact. energy: -0.860 local terms energy: -123.978187 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -452.992936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.992936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.786498 (E_RNA) where: Base-Base interactions energy: -335.604 where: short stacking energy: -126.681 Base-Backbone interact. energy: -0.161 local terms energy: -119.021832 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -528.944490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.944490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.018843 (E_RNA) where: Base-Base interactions energy: -372.084 where: short stacking energy: -138.386 Base-Backbone interact. energy: -0.577 local terms energy: -156.358137 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -43.511 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: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -548.505341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.505341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.802988 (E_RNA) where: Base-Base interactions energy: -388.498 where: short stacking energy: -152.220 Base-Backbone interact. energy: -0.009 local terms energy: -160.571568 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -506.903383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.903383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.130368 (E_RNA) where: Base-Base interactions energy: -365.557 where: short stacking energy: -136.427 Base-Backbone interact. energy: 0.517 local terms energy: -142.090472 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -39.199 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: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -494.309455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.309455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.680056 (E_RNA) where: Base-Base interactions energy: -355.314 where: short stacking energy: -128.896 Base-Backbone interact. energy: -0.966 local terms energy: -138.400089 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -34.055 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: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -463.184746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.184746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.638466 (E_RNA) where: Base-Base interactions energy: -329.173 where: short stacking energy: -126.893 Base-Backbone interact. energy: -0.884 local terms energy: -136.581471 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -454.823838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.823838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.021974 (E_RNA) where: Base-Base interactions energy: -333.292 where: short stacking energy: -123.092 Base-Backbone interact. energy: 0.041 local terms energy: -122.771364 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -456.395090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.395090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.746112 (E_RNA) where: Base-Base interactions energy: -345.163 where: short stacking energy: -122.758 Base-Backbone interact. energy: -1.137 local terms energy: -110.446942 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -30.555 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: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -444.615528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.615528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.369163 (E_RNA) where: Base-Base interactions energy: -325.323 where: short stacking energy: -123.348 Base-Backbone interact. energy: -0.085 local terms energy: -122.961156 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 3.754 (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: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -419.535894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.535894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.322297 (E_RNA) where: Base-Base interactions energy: -313.033 where: short stacking energy: -117.593 Base-Backbone interact. energy: 1.207 local terms energy: -111.496699 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -444.626863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.626863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.116029 (E_RNA) where: Base-Base interactions energy: -320.762 where: short stacking energy: -117.486 Base-Backbone interact. energy: -0.001 local terms energy: -125.352469 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -535.030369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.030369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.403583 (E_RNA) where: Base-Base interactions energy: -371.894 where: short stacking energy: -144.827 Base-Backbone interact. energy: -0.026 local terms energy: -163.484015 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -48.298 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: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -538.950537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.950537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.180896 (E_RNA) where: Base-Base interactions energy: -379.043 where: short stacking energy: -155.033 Base-Backbone interact. energy: -0.006 local terms energy: -160.131548 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -47.942 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: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -498.785626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.785626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.063867 (E_RNA) where: Base-Base interactions energy: -360.795 where: short stacking energy: -139.602 Base-Backbone interact. energy: -0.822 local terms energy: -137.446921 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -38.570 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: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -494.322769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.322769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.865828 (E_RNA) where: Base-Base interactions energy: -357.764 where: short stacking energy: -136.861 Base-Backbone interact. energy: 2.755 local terms energy: -139.856724 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -34.300 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: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -466.891651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.891651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.659921 (E_RNA) where: Base-Base interactions energy: -336.879 where: short stacking energy: -125.965 Base-Backbone interact. energy: 0.429 local terms energy: -134.209507 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -476.595882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.595882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.704789 (E_RNA) where: Base-Base interactions energy: -340.054 where: short stacking energy: -133.115 Base-Backbone interact. energy: 1.143 local terms energy: -139.793638 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -444.136586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.136586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.597319 (E_RNA) where: Base-Base interactions energy: -330.307 where: short stacking energy: -120.409 Base-Backbone interact. energy: 2.456 local terms energy: -116.746357 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -33.588 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: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -446.172572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.172572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.499849 (E_RNA) where: Base-Base interactions energy: -320.058 where: short stacking energy: -119.078 Base-Backbone interact. energy: -0.785 local terms energy: -127.656615 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -442.262967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.262967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.077871 (E_RNA) where: Base-Base interactions energy: -312.223 where: short stacking energy: -111.707 Base-Backbone interact. energy: -1.099 local terms energy: -129.756458 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -30.858 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: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -474.979875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.979875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.288329 (E_RNA) where: Base-Base interactions energy: -344.639 where: short stacking energy: -137.660 Base-Backbone interact. energy: -0.004 local terms energy: -130.645565 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -43.252 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: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -550.270582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.270582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.542378 (E_RNA) where: Base-Base interactions energy: -390.506 where: short stacking energy: -156.945 Base-Backbone interact. energy: -0.003 local terms energy: -160.033122 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -48.497 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: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -529.666787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.666787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.039218 (E_RNA) where: Base-Base interactions energy: -365.860 where: short stacking energy: -139.154 Base-Backbone interact. energy: -0.131 local terms energy: -164.048093 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -499.768274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.768274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.552101 (E_RNA) where: Base-Base interactions energy: -348.815 where: short stacking energy: -129.399 Base-Backbone interact. energy: -0.026 local terms energy: -151.710992 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -36.633 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: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -489.117349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.117349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.628113 (E_RNA) where: Base-Base interactions energy: -342.698 where: short stacking energy: -131.652 Base-Backbone interact. energy: -1.232 local terms energy: -146.698379 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -38.889 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: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -470.132951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.132951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.553404 (E_RNA) where: Base-Base interactions energy: -335.194 where: short stacking energy: -127.123 Base-Backbone interact. energy: -0.771 local terms energy: -136.588638 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -450.657975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.657975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.742461 (E_RNA) where: Base-Base interactions energy: -324.493 where: short stacking energy: -115.462 Base-Backbone interact. energy: -0.798 local terms energy: -126.451843 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -463.270580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.270580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.884775 (E_RNA) where: Base-Base interactions energy: -329.579 where: short stacking energy: -117.171 Base-Backbone interact. energy: -1.109 local terms energy: -133.195904 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -37.875 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: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -441.103147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.103147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.617649 (E_RNA) where: Base-Base interactions energy: -325.049 where: short stacking energy: -115.858 Base-Backbone interact. energy: 2.618 local terms energy: -122.186757 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -37.406 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: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -475.638473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.638473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.043570 (E_RNA) where: Base-Base interactions energy: -337.373 where: short stacking energy: -128.709 Base-Backbone interact. energy: -0.043 local terms energy: -138.627476 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -40.707 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: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -437.519030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.519030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.013482 (E_RNA) where: Base-Base interactions energy: -318.087 where: short stacking energy: -114.613 Base-Backbone interact. energy: -1.079 local terms energy: -118.847123 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -30.911 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: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -543.479234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.479234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.681107 (E_RNA) where: Base-Base interactions energy: -378.037 where: short stacking energy: -151.987 Base-Backbone interact. energy: -0.576 local terms energy: -165.067851 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -529.315382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.315382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.389422 (E_RNA) where: Base-Base interactions energy: -368.807 where: short stacking energy: -131.762 Base-Backbone interact. energy: -0.006 local terms energy: -160.577135 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -42.558 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: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -502.823288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.823288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.916985 (E_RNA) where: Base-Base interactions energy: -361.208 where: short stacking energy: -139.171 Base-Backbone interact. energy: 0.711 local terms energy: -142.420307 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -489.584631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.584631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.389530 (E_RNA) where: Base-Base interactions energy: -356.546 where: short stacking energy: -135.051 Base-Backbone interact. energy: -1.473 local terms energy: -132.370637 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -475.327435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.327435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.417452 (E_RNA) where: Base-Base interactions energy: -345.486 where: short stacking energy: -123.427 Base-Backbone interact. energy: -0.492 local terms energy: -130.439163 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -453.829522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.829522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.677356 (E_RNA) where: Base-Base interactions energy: -323.132 where: short stacking energy: -123.923 Base-Backbone interact. energy: 0.241 local terms energy: -132.786457 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -461.540455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.540455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.106634 (E_RNA) where: Base-Base interactions energy: -333.366 where: short stacking energy: -124.209 Base-Backbone interact. energy: -0.560 local terms energy: -130.181247 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -494.044853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.044853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.511130 (E_RNA) where: Base-Base interactions energy: -360.039 where: short stacking energy: -142.384 Base-Backbone interact. energy: -0.004 local terms energy: -134.468523 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -47.206 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: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -440.113530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.113530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.623133 (E_RNA) where: Base-Base interactions energy: -311.531 where: short stacking energy: -111.697 Base-Backbone interact. energy: 2.317 local terms energy: -132.409107 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -34.977 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: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -390.721445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.721445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.550170 (E_RNA) where: Base-Base interactions energy: -297.415 where: short stacking energy: -101.815 Base-Backbone interact. energy: -1.726 local terms energy: -93.409323 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -2.934 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 1.829 (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: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -533.452015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.452015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.571317 (E_RNA) where: Base-Base interactions energy: -374.334 where: short stacking energy: -140.320 Base-Backbone interact. energy: 0.767 local terms energy: -160.004173 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -540.526818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.526818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.011069 (E_RNA) where: Base-Base interactions energy: -382.296 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.001 local terms energy: -158.714127 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -47.283 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: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -505.304296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.304296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.708962 (E_RNA) where: Base-Base interactions energy: -361.901 where: short stacking energy: -136.746 Base-Backbone interact. energy: -0.756 local terms energy: -143.052278 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -37.238 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: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -477.702467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.702467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.865178 (E_RNA) where: Base-Base interactions energy: -338.288 where: short stacking energy: -118.814 Base-Backbone interact. energy: -0.072 local terms energy: -139.505641 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -477.479672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.479672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.689579 (E_RNA) where: Base-Base interactions energy: -352.597 where: short stacking energy: -133.032 Base-Backbone interact. energy: 1.290 local terms energy: -127.382620 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -459.364736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.364736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.335731 (E_RNA) where: Base-Base interactions energy: -328.094 where: short stacking energy: -119.771 Base-Backbone interact. energy: -2.901 local terms energy: -131.340763 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -493.955622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.955622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.830670 (E_RNA) where: Base-Base interactions energy: -360.370 where: short stacking energy: -136.875 Base-Backbone interact. energy: -0.003 local terms energy: -134.457686 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -41.920 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: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -439.634354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.634354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.385762 (E_RNA) where: Base-Base interactions energy: -315.746 where: short stacking energy: -115.122 Base-Backbone interact. energy: -0.394 local terms energy: -127.245235 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -31.349 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -436.905751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.905751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.806005 (E_RNA) where: Base-Base interactions energy: -305.452 where: short stacking energy: -108.133 Base-Backbone interact. energy: -1.951 local terms energy: -130.403671 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -33.806 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: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -420.676862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.676862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.832297 (E_RNA) where: Base-Base interactions energy: -303.337 where: short stacking energy: -102.928 Base-Backbone interact. energy: -1.903 local terms energy: -117.591993 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -31.044 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: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -538.863344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.863344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.236988 (E_RNA) where: Base-Base interactions energy: -385.996 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.057 local terms energy: -153.183468 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -45.769 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: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -541.279246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.279246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.581513 (E_RNA) where: Base-Base interactions energy: -378.709 where: short stacking energy: -148.219 Base-Backbone interact. energy: -0.107 local terms energy: -162.765207 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -505.720263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.720263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.052805 (E_RNA) where: Base-Base interactions energy: -367.639 where: short stacking energy: -134.245 Base-Backbone interact. energy: -0.903 local terms energy: -137.511281 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -37.671 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: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -509.154584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.154584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.880084 (E_RNA) where: Base-Base interactions energy: -365.323 where: short stacking energy: -138.273 Base-Backbone interact. energy: 3.330 local terms energy: -147.887354 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -475.338219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.338219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.013426 (E_RNA) where: Base-Base interactions energy: -337.045 where: short stacking energy: -122.682 Base-Backbone interact. energy: -0.657 local terms energy: -138.310905 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -36.214 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: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -528.238508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.238508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.401702 (E_RNA) where: Base-Base interactions energy: -384.316 where: short stacking energy: -153.342 Base-Backbone interact. energy: -0.005 local terms energy: -144.080742 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -48.153 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: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -461.962083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.962083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.895476 (E_RNA) where: Base-Base interactions energy: -324.979 where: short stacking energy: -128.941 Base-Backbone interact. energy: 0.028 local terms energy: -138.943665 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -453.568728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.568728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.464923 (E_RNA) where: Base-Base interactions energy: -320.782 where: short stacking energy: -113.038 Base-Backbone interact. energy: -1.106 local terms energy: -132.576611 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -35.692 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) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -422.250050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.250050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.845269 (E_RNA) where: Base-Base interactions energy: -308.637 where: short stacking energy: -112.022 Base-Backbone interact. energy: 5.708 local terms energy: -121.916487 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -423.388068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.388068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.818180 (E_RNA) where: Base-Base interactions energy: -319.411 where: short stacking energy: -116.341 Base-Backbone interact. energy: 0.810 local terms energy: -107.216384 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -547.885446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.885446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.032820 (E_RNA) where: Base-Base interactions energy: -395.061 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.005 local terms energy: -152.966677 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -48.935 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: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -529.490735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.490735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.796420 (E_RNA) where: Base-Base interactions energy: -375.692 where: short stacking energy: -146.712 Base-Backbone interact. energy: -0.087 local terms energy: -154.016816 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -509.798326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.798326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.201097 (E_RNA) where: Base-Base interactions energy: -370.619 where: short stacking energy: -139.797 Base-Backbone interact. energy: 0.493 local terms energy: -140.074601 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -38.298 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: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -497.841416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.841416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.315581 (E_RNA) where: Base-Base interactions energy: -358.945 where: short stacking energy: -130.592 Base-Backbone interact. energy: -0.151 local terms energy: -139.219568 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -40.559 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: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -513.662041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.662041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.870246 (E_RNA) where: Base-Base interactions energy: -365.488 where: short stacking energy: -147.972 Base-Backbone interact. energy: -0.005 local terms energy: -148.376895 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -44.364 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: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -467.889184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.889184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.496138 (E_RNA) where: Base-Base interactions energy: -338.371 where: short stacking energy: -126.372 Base-Backbone interact. energy: 0.432 local terms energy: -130.556690 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -32.665 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: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -468.694024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.694024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.555964 (E_RNA) where: Base-Base interactions energy: -339.464 where: short stacking energy: -124.570 Base-Backbone interact. energy: -0.227 local terms energy: -129.865212 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.862 (S_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: 68 Temperature: 1.250000 Total energy: -435.244242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.244242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.934782 (E_RNA) where: Base-Base interactions energy: -317.733 where: short stacking energy: -111.772 Base-Backbone interact. energy: 0.703 local terms energy: -118.904685 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -418.746457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.746457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.831572 (E_RNA) where: Base-Base interactions energy: -297.264 where: short stacking energy: -101.896 Base-Backbone interact. energy: 3.960 local terms energy: -130.747011 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -384.996748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.996748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.010461 (E_RNA) where: Base-Base interactions energy: -292.340 where: short stacking energy: -113.197 Base-Backbone interact. energy: -0.342 local terms energy: -98.328249 where: bonds (distance) C4'-P energy: -10.776 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 6.014 (S_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: 69 Temperature: 0.900000 Total energy: -541.609751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.609751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.084823 (E_RNA) where: Base-Base interactions energy: -382.538 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.004 local terms energy: -159.835778 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -538.600184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.600184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.765289 (E_RNA) where: Base-Base interactions energy: -379.932 where: short stacking energy: -150.384 Base-Backbone interact. energy: -0.052 local terms energy: -158.781761 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -47.957 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: 69 Temperature: 1.000000 Total energy: -487.905138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.905138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.297271 (E_RNA) where: Base-Base interactions energy: -349.791 where: short stacking energy: -128.409 Base-Backbone interact. energy: -0.392 local terms energy: -138.113858 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -36.020 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: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -519.356194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.356194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.680903 (E_RNA) where: Base-Base interactions energy: -367.767 where: short stacking energy: -145.616 Base-Backbone interact. energy: -0.022 local terms energy: -151.891576 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -483.742233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.742233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.642240 (E_RNA) where: Base-Base interactions energy: -343.043 where: short stacking energy: -127.601 Base-Backbone interact. energy: 1.983 local terms energy: -143.581794 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -37.197 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: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -472.406895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.406895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.776152 (E_RNA) where: Base-Base interactions energy: -336.814 where: short stacking energy: -120.072 Base-Backbone interact. energy: -1.574 local terms energy: -139.388053 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -466.115526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.115526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.769893 (E_RNA) where: Base-Base interactions energy: -342.300 where: short stacking energy: -125.671 Base-Backbone interact. energy: 0.180 local terms energy: -124.649991 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.654 (S_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: 69 Temperature: 1.250000 Total energy: -445.523475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.523475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.975945 (E_RNA) where: Base-Base interactions energy: -332.357 where: short stacking energy: -118.176 Base-Backbone interact. energy: 0.779 local terms energy: -114.397832 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -34.517 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: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -434.350676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.350676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.849534 (E_RNA) where: Base-Base interactions energy: -326.748 where: short stacking energy: -118.595 Base-Backbone interact. energy: -0.127 local terms energy: -110.974093 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 3.499 (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: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -407.105925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.105925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.947680 (E_RNA) where: Base-Base interactions energy: -304.676 where: short stacking energy: -108.595 Base-Backbone interact. energy: 1.107 local terms energy: -106.377990 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -550.679844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.679844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.943636 (E_RNA) where: Base-Base interactions energy: -383.899 where: short stacking energy: -150.732 Base-Backbone interact. energy: -0.008 local terms energy: -167.037486 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -48.373 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: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -542.258840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.258840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.577915 (E_RNA) where: Base-Base interactions energy: -378.123 where: short stacking energy: -144.199 Base-Backbone interact. energy: -0.048 local terms energy: -164.406794 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -531.469020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.469020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.242590 (E_RNA) where: Base-Base interactions energy: -373.922 where: short stacking energy: -146.852 Base-Backbone interact. energy: -0.001 local terms energy: -158.319517 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -484.137903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.137903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.299799 (E_RNA) where: Base-Base interactions energy: -335.989 where: short stacking energy: -130.561 Base-Backbone interact. energy: -0.439 local terms energy: -151.872356 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -487.319050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.319050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.067391 (E_RNA) where: Base-Base interactions energy: -350.880 where: short stacking energy: -135.766 Base-Backbone interact. energy: -0.045 local terms energy: -137.141603 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -473.811815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.811815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.828888 (E_RNA) where: Base-Base interactions energy: -331.283 where: short stacking energy: -121.040 Base-Backbone interact. energy: -0.689 local terms energy: -142.856466 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -457.086738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.086738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.703949 (E_RNA) where: Base-Base interactions energy: -333.695 where: short stacking energy: -113.885 Base-Backbone interact. energy: 4.857 local terms energy: -128.866458 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -433.148805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.148805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.434436 (E_RNA) where: Base-Base interactions energy: -311.928 where: short stacking energy: -108.275 Base-Backbone interact. energy: -0.211 local terms energy: -122.294960 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -409.359329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.359329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.332200 (E_RNA) where: Base-Base interactions energy: -290.900 where: short stacking energy: -97.337 Base-Backbone interact. energy: 1.379 local terms energy: -121.812076 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -421.416620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.416620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.628325 (E_RNA) where: Base-Base interactions energy: -305.895 where: short stacking energy: -116.237 Base-Backbone interact. energy: 0.834 local terms energy: -119.566821 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -28.710 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: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -543.951001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.951001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.444660 (E_RNA) where: Base-Base interactions energy: -385.366 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.007 local terms energy: -159.072178 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -47.728 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: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -537.705517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.705517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.819891 (E_RNA) where: Base-Base interactions energy: -379.966 where: short stacking energy: -149.396 Base-Backbone interact. energy: -0.003 local terms energy: -157.850909 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -535.737432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.737432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.110967 (E_RNA) where: Base-Base interactions energy: -380.200 where: short stacking energy: -149.509 Base-Backbone interact. energy: -0.195 local terms energy: -155.715738 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -50.543 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: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -495.609512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.609512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.083374 (E_RNA) where: Base-Base interactions energy: -358.325 where: short stacking energy: -140.720 Base-Backbone interact. energy: 0.738 local terms energy: -139.496275 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 1.474 (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: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -473.419291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.419291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.409959 (E_RNA) where: Base-Base interactions energy: -338.983 where: short stacking energy: -125.551 Base-Backbone interact. energy: 0.830 local terms energy: -137.256857 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. 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: -463.243332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.243332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.173326 (E_RNA) where: Base-Base interactions energy: -325.716 where: short stacking energy: -119.108 Base-Backbone interact. energy: 2.691 local terms energy: -142.147746 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -455.296668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.296668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.713583 (E_RNA) where: Base-Base interactions energy: -343.081 where: short stacking energy: -123.966 Base-Backbone interact. energy: 3.606 local terms energy: -116.238299 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -424.263807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.263807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.405433 (E_RNA) where: Base-Base interactions energy: -317.676 where: short stacking energy: -112.627 Base-Backbone interact. energy: 0.159 local terms energy: -112.887846 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 6.142 (S_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: 71 Temperature: 1.300000 Total energy: -424.147968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.147968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.518677 (E_RNA) where: Base-Base interactions energy: -320.106 where: short stacking energy: -109.298 Base-Backbone interact. energy: -0.249 local terms energy: -105.163611 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -441.366545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.366545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.463127 (E_RNA) where: Base-Base interactions energy: -319.978 where: short stacking energy: -117.664 Base-Backbone interact. energy: -0.134 local terms energy: -124.548702 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 3.097 (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: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -547.691351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.691351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.857361 (E_RNA) where: Base-Base interactions energy: -394.218 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.000 local terms energy: -153.639092 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -49.246 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: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -542.922956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.922956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.089347 (E_RNA) where: Base-Base interactions energy: -376.021 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.006 local terms energy: -167.063272 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -47.686 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: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -538.782029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.782029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.117127 (E_RNA) where: Base-Base interactions energy: -376.942 where: short stacking energy: -147.353 Base-Backbone interact. energy: -0.752 local terms energy: -161.472424 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -489.692978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.692978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.089851 (E_RNA) where: Base-Base interactions energy: -358.520 where: short stacking energy: -136.585 Base-Backbone interact. energy: -0.631 local terms energy: -130.938992 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -488.575941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.575941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.288456 (E_RNA) where: Base-Base interactions energy: -342.144 where: short stacking energy: -128.716 Base-Backbone interact. energy: -0.361 local terms energy: -146.783769 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -465.515262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.515262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.642103 (E_RNA) where: Base-Base interactions energy: -338.054 where: short stacking energy: -128.665 Base-Backbone interact. energy: -1.271 local terms energy: -128.317677 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -442.613763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.613763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.463911 (E_RNA) where: Base-Base interactions energy: -322.283 where: short stacking energy: -121.147 Base-Backbone interact. energy: -0.316 local terms energy: -124.864392 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 4.850 (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: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -434.477143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.477143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.545573 (E_RNA) where: Base-Base interactions energy: -320.006 where: short stacking energy: -121.353 Base-Backbone interact. energy: -0.376 local terms energy: -117.163533 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -444.539193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.539193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.744942 (E_RNA) where: Base-Base interactions energy: -337.221 where: short stacking energy: -121.548 Base-Backbone interact. energy: 3.134 local terms energy: -114.859220 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -414.683382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.683382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.864385 (E_RNA) where: Base-Base interactions energy: -293.962 where: short stacking energy: -107.184 Base-Backbone interact. energy: -0.952 local terms energy: -123.949906 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -548.432713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.432713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.480641 (E_RNA) where: Base-Base interactions energy: -385.815 where: short stacking energy: -151.963 Base-Backbone interact. energy: -0.001 local terms energy: -162.664027 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -48.491 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: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -548.111530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.111530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.312616 (E_RNA) where: Base-Base interactions energy: -395.914 where: short stacking energy: -157.952 Base-Backbone interact. energy: -0.008 local terms energy: -152.390632 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -48.684 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: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -530.766059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.766059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.069932 (E_RNA) where: Base-Base interactions energy: -374.503 where: short stacking energy: -149.903 Base-Backbone interact. energy: -0.001 local terms energy: -156.565622 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -46.336 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: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -480.193195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.193195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.381627 (E_RNA) where: Base-Base interactions energy: -342.878 where: short stacking energy: -127.825 Base-Backbone interact. energy: -1.059 local terms energy: -138.444889 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -486.934791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.934791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.443350 (E_RNA) where: Base-Base interactions energy: -348.965 where: short stacking energy: -129.361 Base-Backbone interact. energy: -0.712 local terms energy: -139.766365 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -34.248 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: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -467.203663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.203663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.927747 (E_RNA) where: Base-Base interactions energy: -331.975 where: short stacking energy: -124.659 Base-Backbone interact. energy: 0.826 local terms energy: -136.778229 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -39.722 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: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -439.051730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.051730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.057326 (E_RNA) where: Base-Base interactions energy: -314.457 where: short stacking energy: -119.856 Base-Backbone interact. energy: 0.793 local terms energy: -127.392958 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -30.919 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: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -467.237217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.237217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.552176 (E_RNA) where: Base-Base interactions energy: -337.178 where: short stacking energy: -127.584 Base-Backbone interact. energy: 1.173 local terms energy: -132.386844 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -34.334 Dist. restrs. and SS energy: 0.315 (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: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -417.886033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.886033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.334471 (E_RNA) where: Base-Base interactions energy: -297.405 where: short stacking energy: -111.372 Base-Backbone interact. energy: 0.091 local terms energy: -123.019963 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 2.448 (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: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -425.781023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.781023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.533818 (E_RNA) where: Base-Base interactions energy: -314.454 where: short stacking energy: -115.877 Base-Backbone interact. energy: 0.744 local terms energy: -112.824291 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -556.684527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.684527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.794109 (E_RNA) where: Base-Base interactions energy: -390.481 where: short stacking energy: -153.748 Base-Backbone interact. energy: -0.212 local terms energy: -166.100690 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -50.094 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: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -546.777525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.777525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.948880 (E_RNA) where: Base-Base interactions energy: -382.922 where: short stacking energy: -147.201 Base-Backbone interact. energy: -0.111 local terms energy: -163.916443 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -50.098 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: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -485.764179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.764179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.757020 (E_RNA) where: Base-Base interactions energy: -342.456 where: short stacking energy: -129.297 Base-Backbone interact. energy: -0.147 local terms energy: -144.153875 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -35.994 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: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -525.468016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.468016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.640485 (E_RNA) where: Base-Base interactions energy: -367.748 where: short stacking energy: -152.418 Base-Backbone interact. energy: -0.239 local terms energy: -157.653493 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -485.239990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.239990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.842464 (E_RNA) where: Base-Base interactions energy: -350.343 where: short stacking energy: -136.311 Base-Backbone interact. energy: -1.439 local terms energy: -134.060294 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -41.859 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: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -467.394037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.394037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.515500 (E_RNA) where: Base-Base interactions energy: -339.655 where: short stacking energy: -124.765 Base-Backbone interact. energy: -0.223 local terms energy: -129.855699 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -464.440199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.440199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.673328 (E_RNA) where: Base-Base interactions energy: -330.498 where: short stacking energy: -123.590 Base-Backbone interact. energy: -1.026 local terms energy: -135.911410 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -422.238032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.238032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.285776 (E_RNA) where: Base-Base interactions energy: -302.917 where: short stacking energy: -104.766 Base-Backbone interact. energy: 1.070 local terms energy: -121.439371 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -31.089 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: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -421.331878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.331878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.367159 (E_RNA) where: Base-Base interactions energy: -300.330 where: short stacking energy: -114.488 Base-Backbone interact. energy: -0.914 local terms energy: -125.122570 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -34.432 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: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -416.969376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.969376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.273319 (E_RNA) where: Base-Base interactions energy: -316.607 where: short stacking energy: -111.573 Base-Backbone interact. energy: 1.392 local terms energy: -103.058415 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -31.471 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -558.941375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.941375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.090751 (E_RNA) where: Base-Base interactions energy: -394.514 where: short stacking energy: -157.288 Base-Backbone interact. energy: -0.003 local terms energy: -164.573784 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -494.283389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.283389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.822630 (E_RNA) where: Base-Base interactions energy: -353.174 where: short stacking energy: -139.209 Base-Backbone interact. energy: 3.154 local terms energy: -144.802542 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -36.686 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: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -543.256695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.256695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.538036 (E_RNA) where: Base-Base interactions energy: -388.120 where: short stacking energy: -156.563 Base-Backbone interact. energy: -0.008 local terms energy: -155.409658 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -524.279890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.279890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.565296 (E_RNA) where: Base-Base interactions energy: -373.038 where: short stacking energy: -145.606 Base-Backbone interact. energy: -0.007 local terms energy: -151.520442 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -43.820 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: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -502.129723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.129723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.749594 (E_RNA) where: Base-Base interactions energy: -358.054 where: short stacking energy: -136.120 Base-Backbone interact. energy: 0.840 local terms energy: -145.536252 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -40.190 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: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -468.900438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.900438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.840277 (E_RNA) where: Base-Base interactions energy: -351.131 where: short stacking energy: -129.407 Base-Backbone interact. energy: -1.238 local terms energy: -117.471586 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -35.485 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: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -445.838278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.838278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.574326 (E_RNA) where: Base-Base interactions energy: -329.554 where: short stacking energy: -122.017 Base-Backbone interact. energy: 0.138 local terms energy: -122.927010 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -33.460 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -398.215129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.215129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.592050 (E_RNA) where: Base-Base interactions energy: -281.952 where: short stacking energy: -101.180 Base-Backbone interact. energy: 1.476 local terms energy: -121.115440 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -30.278 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -423.470526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.470526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.850490 (E_RNA) where: Base-Base interactions energy: -293.320 where: short stacking energy: -109.230 Base-Backbone interact. energy: 1.008 local terms energy: -134.538088 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -36.546 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: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -419.440573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.440573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.324332 (E_RNA) where: Base-Base interactions energy: -307.668 where: short stacking energy: -123.047 Base-Backbone interact. energy: -0.528 local terms energy: -114.127734 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -548.780873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.780873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.023924 (E_RNA) where: Base-Base interactions energy: -386.510 where: short stacking energy: -150.401 Base-Backbone interact. energy: -0.001 local terms energy: -162.512738 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -48.028 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: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -491.893907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.893907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.773519 (E_RNA) where: Base-Base interactions energy: -355.064 where: short stacking energy: -140.317 Base-Backbone interact. energy: 1.073 local terms energy: -138.782109 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -537.296613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.296613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.572133 (E_RNA) where: Base-Base interactions energy: -378.697 where: short stacking energy: -147.118 Base-Backbone interact. energy: -0.053 local terms energy: -158.822737 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -50.169 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: 76 Temperature: 1.050000 Total energy: -530.353324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.353324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.805325 (E_RNA) where: Base-Base interactions energy: -372.120 where: short stacking energy: -146.125 Base-Backbone interact. energy: -0.006 local terms energy: -158.679496 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -47.522 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: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -509.720365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.720365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.933429 (E_RNA) where: Base-Base interactions energy: -364.361 where: short stacking energy: -141.154 Base-Backbone interact. energy: 0.040 local terms energy: -145.612114 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -39.302 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: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -479.751049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.751049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.513143 (E_RNA) where: Base-Base interactions energy: -353.038 where: short stacking energy: -129.794 Base-Backbone interact. energy: 4.565 local terms energy: -132.040540 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -38.005 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: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -421.196318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.196318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.301798 (E_RNA) where: Base-Base interactions energy: -311.594 where: short stacking energy: -110.296 Base-Backbone interact. energy: -0.983 local terms energy: -109.724726 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 1.105 (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: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -413.840958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.840958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.068113 (E_RNA) where: Base-Base interactions energy: -284.422 where: short stacking energy: -113.715 Base-Backbone interact. energy: -1.101 local terms energy: -131.654542 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -426.768025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.768025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.680515 (E_RNA) where: Base-Base interactions energy: -307.791 where: short stacking energy: -110.142 Base-Backbone interact. energy: 4.151 local terms energy: -126.040512 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 2.912 (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: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -412.589012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.589012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.608077 (E_RNA) where: Base-Base interactions energy: -306.194 where: short stacking energy: -109.970 Base-Backbone interact. energy: 0.755 local terms energy: -108.168844 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -30.697 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -549.253604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.253604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.353450 (E_RNA) where: Base-Base interactions energy: -387.354 where: short stacking energy: -150.172 Base-Backbone interact. energy: -0.001 local terms energy: -161.998485 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -46.472 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: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -544.743480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.743480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.887528 (E_RNA) where: Base-Base interactions energy: -384.156 where: short stacking energy: -149.200 Base-Backbone interact. energy: -0.007 local terms energy: -160.724452 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -47.369 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: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -483.681551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.681551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.401807 (E_RNA) where: Base-Base interactions energy: -339.534 where: short stacking energy: -130.681 Base-Backbone interact. energy: -0.434 local terms energy: -144.433693 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -525.689206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.689206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.776087 (E_RNA) where: Base-Base interactions energy: -380.914 where: short stacking energy: -146.469 Base-Backbone interact. energy: -0.013 local terms energy: -144.849053 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -46.986 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: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -482.751587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.751587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.439725 (E_RNA) where: Base-Base interactions energy: -338.724 where: short stacking energy: -121.598 Base-Backbone interact. energy: -0.364 local terms energy: -144.351967 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -36.820 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: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -469.821931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.821931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.473349 (E_RNA) where: Base-Base interactions energy: -336.316 where: short stacking energy: -117.823 Base-Backbone interact. energy: -1.242 local terms energy: -132.915692 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -35.506 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: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -417.509210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.509210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.096677 (E_RNA) where: Base-Base interactions energy: -292.823 where: short stacking energy: -112.198 Base-Backbone interact. energy: -0.249 local terms energy: -126.024421 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -31.228 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: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -454.892950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.892950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.427073 (E_RNA) where: Base-Base interactions energy: -330.489 where: short stacking energy: -124.463 Base-Backbone interact. energy: -1.258 local terms energy: -123.679580 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -35.231 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: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -409.326316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.326316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.011708 (E_RNA) where: Base-Base interactions energy: -293.317 where: short stacking energy: -106.566 Base-Backbone interact. energy: -1.452 local terms energy: -119.242809 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -411.243364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.243364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.077183 (E_RNA) where: Base-Base interactions energy: -286.068 where: short stacking energy: -102.670 Base-Backbone interact. energy: -1.885 local terms energy: -124.124215 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -30.140 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: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -551.456092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.456092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.776239 (E_RNA) where: Base-Base interactions energy: -388.095 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.184 local terms energy: -163.497350 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -540.725016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.725016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.104990 (E_RNA) where: Base-Base interactions energy: -393.125 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.052 local terms energy: -147.928450 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -532.853216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.853216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.930773 (E_RNA) where: Base-Base interactions energy: -378.111 where: short stacking energy: -147.272 Base-Backbone interact. energy: -0.044 local terms energy: -154.775468 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -47.838 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: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -469.117797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.117797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.740955 (E_RNA) where: Base-Base interactions energy: -340.288 where: short stacking energy: -122.803 Base-Backbone interact. energy: -0.314 local terms energy: -131.138660 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -34.392 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: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -495.904394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.904394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.018383 (E_RNA) where: Base-Base interactions energy: -352.951 where: short stacking energy: -131.688 Base-Backbone interact. energy: 1.991 local terms energy: -146.324851 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -457.089745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.089745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.714362 (E_RNA) where: Base-Base interactions energy: -325.083 where: short stacking energy: -128.261 Base-Backbone interact. energy: 0.973 local terms energy: -134.605141 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -35.911 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: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -445.631302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.631302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.718823 (E_RNA) where: Base-Base interactions energy: -320.688 where: short stacking energy: -123.222 Base-Backbone interact. energy: 0.251 local terms energy: -127.282494 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -35.006 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: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -412.937135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.937135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.913875 (E_RNA) where: Base-Base interactions energy: -299.491 where: short stacking energy: -106.461 Base-Backbone interact. energy: 1.381 local terms energy: -116.803719 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -29.323 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -421.528428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.528428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.524879 (E_RNA) where: Base-Base interactions energy: -307.220 where: short stacking energy: -112.365 Base-Backbone interact. energy: 1.795 local terms energy: -118.100290 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -407.542532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.542532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.998785 (E_RNA) where: Base-Base interactions energy: -304.856 where: short stacking energy: -111.601 Base-Backbone interact. energy: 1.308 local terms energy: -109.450955 where: bonds (distance) C4'-P energy: -10.540 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -548.826260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.826260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.236668 (E_RNA) where: Base-Base interactions energy: -380.905 where: short stacking energy: -152.898 Base-Backbone interact. energy: -0.055 local terms energy: -168.276619 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -49.987 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: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -521.559268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.559268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.911037 (E_RNA) where: Base-Base interactions energy: -378.691 where: short stacking energy: -150.983 Base-Backbone interact. energy: -0.151 local terms energy: -143.069103 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -43.745 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: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -536.640320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.640320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.810546 (E_RNA) where: Base-Base interactions energy: -375.016 where: short stacking energy: -149.710 Base-Backbone interact. energy: 0.096 local terms energy: -161.890270 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -47.718 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: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -486.750415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.750415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.324569 (E_RNA) where: Base-Base interactions energy: -353.837 where: short stacking energy: -125.859 Base-Backbone interact. energy: -1.312 local terms energy: -132.908565 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -468.139836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.139836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.810946 (E_RNA) where: Base-Base interactions energy: -327.646 where: short stacking energy: -122.783 Base-Backbone interact. energy: 0.318 local terms energy: -142.483328 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -33.724 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: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -467.188305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.188305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.413894 (E_RNA) where: Base-Base interactions energy: -336.111 where: short stacking energy: -120.501 Base-Backbone interact. energy: 1.214 local terms energy: -134.649271 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -457.224069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.224069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.967554 (E_RNA) where: Base-Base interactions energy: -318.429 where: short stacking energy: -118.959 Base-Backbone interact. energy: -1.806 local terms energy: -140.604808 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -451.141369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.141369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.866947 (E_RNA) where: Base-Base interactions energy: -320.350 where: short stacking energy: -118.862 Base-Backbone interact. energy: 1.435 local terms energy: -132.951507 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -36.739 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: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -438.709316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.709316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.508691 (E_RNA) where: Base-Base interactions energy: -321.628 where: short stacking energy: -117.305 Base-Backbone interact. energy: 1.000 local terms energy: -118.881050 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -34.524 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: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -415.620364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.620364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.635372 (E_RNA) where: Base-Base interactions energy: -296.800 where: short stacking energy: -111.150 Base-Backbone interact. energy: -1.039 local terms energy: -120.796408 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -552.898598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.898598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.235802 (E_RNA) where: Base-Base interactions energy: -384.562 where: short stacking energy: -151.285 Base-Backbone interact. energy: -0.312 local terms energy: -168.361775 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -50.653 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: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -537.564384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.564384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.022020 (E_RNA) where: Base-Base interactions energy: -386.461 where: short stacking energy: -154.962 Base-Backbone interact. energy: -0.001 local terms energy: -151.560452 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -46.130 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: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -511.962635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.962635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.650644 (E_RNA) where: Base-Base interactions energy: -356.022 where: short stacking energy: -134.447 Base-Backbone interact. energy: -0.889 local terms energy: -155.739641 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -39.351 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: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -518.377857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.377857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.742592 (E_RNA) where: Base-Base interactions energy: -371.013 where: short stacking energy: -146.344 Base-Backbone interact. energy: -0.472 local terms energy: -147.257403 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -490.282870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.282870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.401262 (E_RNA) where: Base-Base interactions energy: -343.277 where: short stacking energy: -129.986 Base-Backbone interact. energy: -1.570 local terms energy: -147.114862 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -446.820368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.820368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.655719 (E_RNA) where: Base-Base interactions energy: -315.249 where: short stacking energy: -115.034 Base-Backbone interact. energy: 0.142 local terms energy: -132.548524 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -463.699199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.699199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.096546 (E_RNA) where: Base-Base interactions energy: -326.730 where: short stacking energy: -125.773 Base-Backbone interact. energy: 2.636 local terms energy: -143.002215 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -467.167171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.167171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.692257 (E_RNA) where: Base-Base interactions energy: -346.240 where: short stacking energy: -128.069 Base-Backbone interact. energy: -0.233 local terms energy: -121.332115 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -427.303228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.303228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.092101 (E_RNA) where: Base-Base interactions energy: -309.260 where: short stacking energy: -110.121 Base-Backbone interact. energy: 2.132 local terms energy: -126.963994 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 6.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -402.879058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.879058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.260902 (E_RNA) where: Base-Base interactions energy: -297.183 where: short stacking energy: -106.487 Base-Backbone interact. energy: -0.728 local terms energy: -110.349555 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -11.088 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -29.428 Dist. restrs. and SS energy: 5.382 (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: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -554.984901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.984901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.106741 (E_RNA) where: Base-Base interactions energy: -389.386 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.003 local terms energy: -165.717978 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -52.100 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: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -542.496835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.496835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.861169 (E_RNA) where: Base-Base interactions energy: -380.975 where: short stacking energy: -146.199 Base-Backbone interact. energy: -0.013 local terms energy: -161.873270 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -48.992 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: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -508.983946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.983946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.854324 (E_RNA) where: Base-Base interactions energy: -359.289 where: short stacking energy: -137.020 Base-Backbone interact. energy: -0.482 local terms energy: -151.083683 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -522.776376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.776376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.938898 (E_RNA) where: Base-Base interactions energy: -373.466 where: short stacking energy: -146.143 Base-Backbone interact. energy: 1.766 local terms energy: -151.708655 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -482.529299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.529299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.768557 (E_RNA) where: Base-Base interactions energy: -346.456 where: short stacking energy: -132.594 Base-Backbone interact. energy: 1.001 local terms energy: -138.313043 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -40.257 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: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -471.448691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.448691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.258179 (E_RNA) where: Base-Base interactions energy: -327.814 where: short stacking energy: -128.807 Base-Backbone interact. energy: 0.201 local terms energy: -144.645230 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -40.047 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: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -441.727430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.727430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.828914 (E_RNA) where: Base-Base interactions energy: -313.499 where: short stacking energy: -115.667 Base-Backbone interact. energy: 0.460 local terms energy: -130.789906 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -469.194920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.194920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.498667 (E_RNA) where: Base-Base interactions energy: -328.558 where: short stacking energy: -118.494 Base-Backbone interact. energy: -0.254 local terms energy: -140.686400 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -421.161336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.161336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.092891 (E_RNA) where: Base-Base interactions energy: -322.781 where: short stacking energy: -121.875 Base-Backbone interact. energy: 3.965 local terms energy: -112.323436 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -396.527330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.527330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.437377 (E_RNA) where: Base-Base interactions energy: -280.100 where: short stacking energy: -97.323 Base-Backbone interact. energy: -0.993 local terms energy: -118.344803 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -557.042529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.042529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.629472 (E_RNA) where: Base-Base interactions energy: -392.088 where: short stacking energy: -155.879 Base-Backbone interact. energy: 0.559 local terms energy: -166.100154 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -50.472 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: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -532.860729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.860729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.500922 (E_RNA) where: Base-Base interactions energy: -369.994 where: short stacking energy: -149.930 Base-Backbone interact. energy: -0.293 local terms energy: -163.214722 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -48.696 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: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -507.159229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.159229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.677072 (E_RNA) where: Base-Base interactions energy: -360.019 where: short stacking energy: -138.109 Base-Backbone interact. energy: -1.324 local terms energy: -146.333774 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -524.072544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.072544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.388121 (E_RNA) where: Base-Base interactions energy: -377.400 where: short stacking energy: -149.368 Base-Backbone interact. energy: -0.014 local terms energy: -147.401980 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -486.655872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.655872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.492963 (E_RNA) where: Base-Base interactions energy: -356.677 where: short stacking energy: -127.399 Base-Backbone interact. energy: 3.474 local terms energy: -135.223610 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -465.623827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.623827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.176938 (E_RNA) where: Base-Base interactions energy: -335.749 where: short stacking energy: -126.898 Base-Backbone interact. energy: -0.610 local terms energy: -130.817988 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -32.281 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: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -448.133797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.133797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.305789 (E_RNA) where: Base-Base interactions energy: -322.337 where: short stacking energy: -120.011 Base-Backbone interact. energy: 2.988 local terms energy: -129.956837 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -35.203 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: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -427.829744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.829744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.008254 (E_RNA) where: Base-Base interactions energy: -309.637 where: short stacking energy: -115.907 Base-Backbone interact. energy: 2.261 local terms energy: -122.632634 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 2.179 (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: 82 Temperature: 1.300000 Total energy: -439.155057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.155057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.653951 (E_RNA) where: Base-Base interactions energy: -315.563 where: short stacking energy: -122.262 Base-Backbone interact. energy: 1.007 local terms energy: -128.097875 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 3.499 (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: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -410.312277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.312277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.129931 (E_RNA) where: Base-Base interactions energy: -299.773 where: short stacking energy: -105.852 Base-Backbone interact. energy: -0.109 local terms energy: -113.247342 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -28.841 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: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -545.317199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.317199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.592390 (E_RNA) where: Base-Base interactions energy: -384.587 where: short stacking energy: -146.863 Base-Backbone interact. energy: -0.293 local terms energy: -160.711647 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -49.591 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: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -518.885637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.885637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.321962 (E_RNA) where: Base-Base interactions energy: -375.625 where: short stacking energy: -141.507 Base-Backbone interact. energy: 0.257 local terms energy: -143.953723 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -41.326 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: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -541.472639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.472639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.877331 (E_RNA) where: Base-Base interactions energy: -378.953 where: short stacking energy: -152.781 Base-Backbone interact. energy: -0.000 local terms energy: -162.923735 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -49.153 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: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -485.430122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.430122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.665762 (E_RNA) where: Base-Base interactions energy: -345.143 where: short stacking energy: -130.940 Base-Backbone interact. energy: -0.452 local terms energy: -142.293831 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -509.125654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.125654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.286218 (E_RNA) where: Base-Base interactions energy: -368.054 where: short stacking energy: -147.401 Base-Backbone interact. energy: -0.006 local terms energy: -141.226835 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -471.937159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.937159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.755456 (E_RNA) where: Base-Base interactions energy: -331.719 where: short stacking energy: -118.455 Base-Backbone interact. energy: -2.402 local terms energy: -139.633961 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -462.698531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.698531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.099057 (E_RNA) where: Base-Base interactions energy: -328.811 where: short stacking energy: -134.872 Base-Backbone interact. energy: -0.286 local terms energy: -135.002492 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -450.658303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.658303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.447775 (E_RNA) where: Base-Base interactions energy: -327.623 where: short stacking energy: -126.537 Base-Backbone interact. energy: 2.918 local terms energy: -128.743699 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: 2.789 (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: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -433.948757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.948757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.053910 (E_RNA) where: Base-Base interactions energy: -300.830 where: short stacking energy: -100.481 Base-Backbone interact. energy: 0.931 local terms energy: -135.154578 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -415.311661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.311661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.971214 (E_RNA) where: Base-Base interactions energy: -296.052 where: short stacking energy: -100.525 Base-Backbone interact. energy: -0.535 local terms energy: -120.384106 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -523.844958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.844958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.204918 (E_RNA) where: Base-Base interactions energy: -374.640 where: short stacking energy: -143.180 Base-Backbone interact. energy: 0.975 local terms energy: -150.539228 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -537.446475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.446475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.533585 (E_RNA) where: Base-Base interactions energy: -380.876 where: short stacking energy: -146.947 Base-Backbone interact. energy: -0.004 local terms energy: -156.653417 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -47.705 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: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -537.336922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.336922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.519551 (E_RNA) where: Base-Base interactions energy: -385.897 where: short stacking energy: -152.438 Base-Backbone interact. energy: -0.048 local terms energy: -151.574760 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -47.514 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: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -475.318845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.318845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.879633 (E_RNA) where: Base-Base interactions energy: -341.106 where: short stacking energy: -119.577 Base-Backbone interact. energy: -1.656 local terms energy: -135.117721 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 2.561 (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: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -517.448253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.448253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.529895 (E_RNA) where: Base-Base interactions energy: -357.333 where: short stacking energy: -142.552 Base-Backbone interact. energy: -0.293 local terms energy: -160.903252 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -46.521 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: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -466.517471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.517471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.345626 (E_RNA) where: Base-Base interactions energy: -336.007 where: short stacking energy: -119.489 Base-Backbone interact. energy: -1.183 local terms energy: -130.155764 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -455.064158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.064158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.630447 (E_RNA) where: Base-Base interactions energy: -342.717 where: short stacking energy: -123.988 Base-Backbone interact. energy: 0.111 local terms energy: -113.024256 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -34.526 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: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -439.946697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.946697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.242112 (E_RNA) where: Base-Base interactions energy: -308.834 where: short stacking energy: -116.306 Base-Backbone interact. energy: 0.066 local terms energy: -133.474324 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -435.444018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.444018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.103691 (E_RNA) where: Base-Base interactions energy: -305.044 where: short stacking energy: -109.820 Base-Backbone interact. energy: -0.410 local terms energy: -131.650322 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -403.064804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.064804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.395732 (E_RNA) where: Base-Base interactions energy: -284.143 where: short stacking energy: -96.308 Base-Backbone interact. energy: 1.650 local terms energy: -124.902478 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -526.671408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.671408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.079414 (E_RNA) where: Base-Base interactions energy: -379.515 where: short stacking energy: -145.428 Base-Backbone interact. energy: -0.644 local terms energy: -146.920231 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -41.089 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: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -536.987650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.987650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.715528 (E_RNA) where: Base-Base interactions energy: -384.327 where: short stacking energy: -151.294 Base-Backbone interact. energy: -0.002 local terms energy: -153.386675 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -47.245 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: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -518.480122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.480122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.632533 (E_RNA) where: Base-Base interactions energy: -375.124 where: short stacking energy: -144.507 Base-Backbone interact. energy: -0.018 local terms energy: -143.490070 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -41.929 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: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -522.860772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.860772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.234071 (E_RNA) where: Base-Base interactions energy: -382.587 where: short stacking energy: -151.768 Base-Backbone interact. energy: -0.001 local terms energy: -140.645418 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -47.868 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: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -496.081449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.081449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.528730 (E_RNA) where: Base-Base interactions energy: -352.799 where: short stacking energy: -129.667 Base-Backbone interact. energy: 1.424 local terms energy: -145.153833 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -37.765 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: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -485.909001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.909001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.775164 (E_RNA) where: Base-Base interactions energy: -352.311 where: short stacking energy: -129.949 Base-Backbone interact. energy: -0.013 local terms energy: -134.531817 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -454.289266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.289266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.894282 (E_RNA) where: Base-Base interactions energy: -333.212 where: short stacking energy: -124.533 Base-Backbone interact. energy: -1.287 local terms energy: -122.395514 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -438.548107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.548107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.775780 (E_RNA) where: Base-Base interactions energy: -317.417 where: short stacking energy: -114.454 Base-Backbone interact. energy: -1.316 local terms energy: -123.042218 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -33.255 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -442.930427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.930427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.464628 (E_RNA) where: Base-Base interactions energy: -323.287 where: short stacking energy: -114.462 Base-Backbone interact. energy: -0.073 local terms energy: -121.104273 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -405.833357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.833357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.211625 (E_RNA) where: Base-Base interactions energy: -302.945 where: short stacking energy: -111.773 Base-Backbone interact. energy: 2.465 local terms energy: -106.731484 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -553.403958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.403958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.549417 (E_RNA) where: Base-Base interactions energy: -387.007 where: short stacking energy: -158.956 Base-Backbone interact. energy: -0.003 local terms energy: -166.539991 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -48.885 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: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -513.250944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.250944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.620176 (E_RNA) where: Base-Base interactions energy: -373.990 where: short stacking energy: -136.888 Base-Backbone interact. energy: 3.860 local terms energy: -143.490281 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -38.455 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: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -526.900272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.900272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.254445 (E_RNA) where: Base-Base interactions energy: -379.801 where: short stacking energy: -144.931 Base-Backbone interact. energy: -0.091 local terms energy: -147.362639 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -43.024 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: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -531.489770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.489770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.874932 (E_RNA) where: Base-Base interactions energy: -373.503 where: short stacking energy: -136.576 Base-Backbone interact. energy: -0.002 local terms energy: -158.369912 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -488.510956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.510956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.051868 (E_RNA) where: Base-Base interactions energy: -341.099 where: short stacking energy: -124.625 Base-Backbone interact. energy: -1.552 local terms energy: -146.401100 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -33.996 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: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -465.271793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.271793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.316416 (E_RNA) where: Base-Base interactions energy: -327.558 where: short stacking energy: -124.447 Base-Backbone interact. energy: -1.787 local terms energy: -137.971361 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -38.654 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: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -441.666009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.666009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.375472 (E_RNA) where: Base-Base interactions energy: -326.637 where: short stacking energy: -119.797 Base-Backbone interact. energy: 1.195 local terms energy: -117.932861 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -437.389735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.389735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.713626 (E_RNA) where: Base-Base interactions energy: -311.418 where: short stacking energy: -112.855 Base-Backbone interact. energy: -0.480 local terms energy: -126.815054 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -32.899 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: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -385.351560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.351560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.684814 (E_RNA) where: Base-Base interactions energy: -273.513 where: short stacking energy: -103.327 Base-Backbone interact. energy: -0.358 local terms energy: -118.813766 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -413.604962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.604962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.983003 (E_RNA) where: Base-Base interactions energy: -305.200 where: short stacking energy: -119.634 Base-Backbone interact. energy: -0.245 local terms energy: -115.538309 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 7.378 (S_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: 87 Temperature: 0.900000 Total energy: -550.390198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.390198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.647783 (E_RNA) where: Base-Base interactions energy: -387.462 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.003 local terms energy: -163.182834 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -48.475 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: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -537.341447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.341447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.521116 (E_RNA) where: Base-Base interactions energy: -381.076 where: short stacking energy: -145.276 Base-Backbone interact. energy: -0.316 local terms energy: -156.426803 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -517.226860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.226860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.715942 (E_RNA) where: Base-Base interactions energy: -366.193 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.271 local terms energy: -151.251391 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -40.599 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: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -494.125241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.125241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.565859 (E_RNA) where: Base-Base interactions energy: -355.522 where: short stacking energy: -129.528 Base-Backbone interact. energy: -0.411 local terms energy: -138.714015 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -512.483357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.483357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.798605 (E_RNA) where: Base-Base interactions energy: -360.106 where: short stacking energy: -143.626 Base-Backbone interact. energy: -0.197 local terms energy: -152.495186 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -45.077 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: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -478.259202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.259202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.440171 (E_RNA) where: Base-Base interactions energy: -354.894 where: short stacking energy: -130.633 Base-Backbone interact. energy: -0.206 local terms energy: -123.340469 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -39.080 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: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -443.858215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.858215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.679386 (E_RNA) where: Base-Base interactions energy: -323.620 where: short stacking energy: -121.773 Base-Backbone interact. energy: 2.419 local terms energy: -126.478211 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 3.821 (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: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -406.735049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.735049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.176552 (E_RNA) where: Base-Base interactions energy: -282.049 where: short stacking energy: -104.499 Base-Backbone interact. energy: 0.001 local terms energy: -129.128224 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: 4.442 (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: 87 Temperature: 1.300000 Total energy: -414.163188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.163188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.841220 (E_RNA) where: Base-Base interactions energy: -299.980 where: short stacking energy: -112.534 Base-Backbone interact. energy: 1.430 local terms energy: -120.291129 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: 4.678 (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: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -403.820240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.820240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.230549 (E_RNA) where: Base-Base interactions energy: -317.529 where: short stacking energy: -107.007 Base-Backbone interact. energy: 2.415 local terms energy: -95.116048 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -540.305503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.305503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.109851 (E_RNA) where: Base-Base interactions energy: -374.849 where: short stacking energy: -150.943 Base-Backbone interact. energy: -0.048 local terms energy: -166.212776 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -529.346884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.346884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.815506 (E_RNA) where: Base-Base interactions energy: -375.649 where: short stacking energy: -151.223 Base-Backbone interact. energy: -0.090 local terms energy: -154.075813 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -46.979 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: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -532.055564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.055564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.496345 (E_RNA) where: Base-Base interactions energy: -376.806 where: short stacking energy: -147.273 Base-Backbone interact. energy: 2.426 local terms energy: -158.116546 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -41.419 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: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -490.459582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.459582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.910956 (E_RNA) where: Base-Base interactions energy: -360.236 where: short stacking energy: -130.248 Base-Backbone interact. energy: -0.413 local terms energy: -133.395310 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -520.510259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.510259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.365746 (E_RNA) where: Base-Base interactions energy: -359.382 where: short stacking energy: -146.934 Base-Backbone interact. energy: -0.282 local terms energy: -161.701283 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -47.487 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: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -479.215805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.215805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.843846 (E_RNA) where: Base-Base interactions energy: -345.050 where: short stacking energy: -136.793 Base-Backbone interact. energy: -0.165 local terms energy: -134.869900 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -435.865291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.865291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.812948 (E_RNA) where: Base-Base interactions energy: -311.048 where: short stacking energy: -111.004 Base-Backbone interact. energy: 0.228 local terms energy: -126.992249 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -31.652 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -437.965640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.965640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.806246 (E_RNA) where: Base-Base interactions energy: -304.552 where: short stacking energy: -108.239 Base-Backbone interact. energy: -0.716 local terms energy: -137.538294 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -30.978 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -411.206672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.206672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.662547 (E_RNA) where: Base-Base interactions energy: -299.144 where: short stacking energy: -111.199 Base-Backbone interact. energy: -0.883 local terms energy: -113.635493 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -376.173597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.173597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.731228 (E_RNA) where: Base-Base interactions energy: -259.768 where: short stacking energy: -104.039 Base-Backbone interact. energy: -0.143 local terms energy: -121.820790 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -549.350665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.350665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.633335 (E_RNA) where: Base-Base interactions energy: -386.951 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.002 local terms energy: -162.937732 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -538.044500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.044500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.179053 (E_RNA) where: Base-Base interactions energy: -384.118 where: short stacking energy: -150.143 Base-Backbone interact. energy: -0.127 local terms energy: -153.933693 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -47.683 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: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -506.363540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.363540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.847162 (E_RNA) where: Base-Base interactions energy: -359.892 where: short stacking energy: -141.022 Base-Backbone interact. energy: 0.004 local terms energy: -146.958918 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -528.179779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.179779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.405417 (E_RNA) where: Base-Base interactions energy: -384.557 where: short stacking energy: -147.416 Base-Backbone interact. energy: -0.165 local terms energy: -144.246755 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -493.772693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.772693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.345213 (E_RNA) where: Base-Base interactions energy: -361.730 where: short stacking energy: -135.043 Base-Backbone interact. energy: 0.531 local terms energy: -133.146371 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -474.899945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.899945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.487254 (E_RNA) where: Base-Base interactions energy: -343.431 where: short stacking energy: -128.512 Base-Backbone interact. energy: -0.884 local terms energy: -131.171717 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -36.149 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: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -409.500836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.500836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.874234 (E_RNA) where: Base-Base interactions energy: -288.252 where: short stacking energy: -108.072 Base-Backbone interact. energy: -0.164 local terms energy: -124.457914 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -30.988 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -430.557136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.557136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.909312 (E_RNA) where: Base-Base interactions energy: -323.112 where: short stacking energy: -111.146 Base-Backbone interact. energy: 1.461 local terms energy: -109.258115 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -404.453068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.453068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.049495 (E_RNA) where: Base-Base interactions energy: -291.246 where: short stacking energy: -103.529 Base-Backbone interact. energy: -0.627 local terms energy: -116.177005 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -377.636751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.636751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.895216 (E_RNA) where: Base-Base interactions energy: -276.624 where: short stacking energy: -103.822 Base-Backbone interact. energy: 1.759 local terms energy: -106.030291 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 3.258 (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: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -547.546920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.546920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.701498 (E_RNA) where: Base-Base interactions energy: -394.755 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.009 local terms energy: -154.680499 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -529.951741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.951741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.058187 (E_RNA) where: Base-Base interactions energy: -378.106 where: short stacking energy: -148.110 Base-Backbone interact. energy: 1.432 local terms energy: -153.384112 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -532.594600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.594600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.892799 (E_RNA) where: Base-Base interactions energy: -375.713 where: short stacking energy: -144.967 Base-Backbone interact. energy: -0.002 local terms energy: -157.178056 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -47.941 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: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -492.935878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.935878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.572401 (E_RNA) where: Base-Base interactions energy: -353.111 where: short stacking energy: -127.054 Base-Backbone interact. energy: 0.378 local terms energy: -140.840060 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -493.370781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.370781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.760470 (E_RNA) where: Base-Base interactions energy: -351.893 where: short stacking energy: -131.077 Base-Backbone interact. energy: -0.608 local terms energy: -141.260179 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -34.760 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: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -496.545646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.545646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.836581 (E_RNA) where: Base-Base interactions energy: -363.179 where: short stacking energy: -133.112 Base-Backbone interact. energy: 2.405 local terms energy: -136.061986 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -464.374506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.374506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.171363 (E_RNA) where: Base-Base interactions energy: -332.587 where: short stacking energy: -124.406 Base-Backbone interact. energy: 1.443 local terms energy: -134.027805 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -37.803 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: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -408.280631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.280631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.390359 (E_RNA) where: Base-Base interactions energy: -307.989 where: short stacking energy: -115.037 Base-Backbone interact. energy: -0.471 local terms energy: -100.929854 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -403.527238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.527238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.726172 (E_RNA) where: Base-Base interactions energy: -291.216 where: short stacking energy: -99.102 Base-Backbone interact. energy: 2.320 local terms energy: -116.830165 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -419.077310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.077310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.223363 (E_RNA) where: Base-Base interactions energy: -309.250 where: short stacking energy: -118.498 Base-Backbone interact. energy: -1.331 local terms energy: -110.642247 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -549.165543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.165543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.430744 (E_RNA) where: Base-Base interactions energy: -386.634 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.124 local terms energy: -162.672820 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -51.666 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: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -547.711504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.711504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.834392 (E_RNA) where: Base-Base interactions energy: -381.148 where: short stacking energy: -155.174 Base-Backbone interact. energy: -0.047 local terms energy: -166.639444 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -46.578 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: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -527.682875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.682875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.855373 (E_RNA) where: Base-Base interactions energy: -378.126 where: short stacking energy: -150.948 Base-Backbone interact. energy: -0.213 local terms energy: -149.516477 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -47.828 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: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -487.469545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.469545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.767488 (E_RNA) where: Base-Base interactions energy: -354.162 where: short stacking energy: -132.171 Base-Backbone interact. energy: -1.207 local terms energy: -132.398074 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -38.091 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: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -480.631445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.631445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.249751 (E_RNA) where: Base-Base interactions energy: -349.182 where: short stacking energy: -132.462 Base-Backbone interact. energy: 7.465 local terms energy: -139.532898 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -479.803975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.803975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.596367 (E_RNA) where: Base-Base interactions energy: -346.551 where: short stacking energy: -130.726 Base-Backbone interact. energy: 0.605 local terms energy: -136.650923 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -440.177489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.177489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.269043 (E_RNA) where: Base-Base interactions energy: -307.004 where: short stacking energy: -108.434 Base-Backbone interact. energy: 0.859 local terms energy: -136.124115 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -401.894443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.894443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.772075 (E_RNA) where: Base-Base interactions energy: -287.745 where: short stacking energy: -103.484 Base-Backbone interact. energy: -0.667 local terms energy: -114.360015 where: bonds (distance) C4'-P energy: -10.525 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -29.976 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: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -409.093948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.093948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.516352 (E_RNA) where: Base-Base interactions energy: -307.954 where: short stacking energy: -110.960 Base-Backbone interact. energy: -0.454 local terms energy: -102.107968 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -439.908790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.908790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.743199 (E_RNA) where: Base-Base interactions energy: -319.488 where: short stacking energy: -120.625 Base-Backbone interact. energy: -0.129 local terms energy: -121.126892 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -35.801 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: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -550.902510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.902510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.190059 (E_RNA) where: Base-Base interactions energy: -384.992 where: short stacking energy: -146.090 Base-Backbone interact. energy: -0.589 local terms energy: -165.609528 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -49.538 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: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -532.604635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.604635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.917223 (E_RNA) where: Base-Base interactions energy: -382.718 where: short stacking energy: -157.046 Base-Backbone interact. energy: 0.395 local terms energy: -151.612443 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -521.729184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.729184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.858409 (E_RNA) where: Base-Base interactions energy: -369.272 where: short stacking energy: -143.293 Base-Backbone interact. energy: -0.021 local terms energy: -152.564851 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -46.792 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: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -484.955365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.955365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.503110 (E_RNA) where: Base-Base interactions energy: -354.221 where: short stacking energy: -133.073 Base-Backbone interact. energy: 3.219 local terms energy: -134.500998 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -476.710714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.710714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.290541 (E_RNA) where: Base-Base interactions energy: -337.839 where: short stacking energy: -125.617 Base-Backbone interact. energy: 2.034 local terms energy: -142.485023 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -473.895901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.895901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.561705 (E_RNA) where: Base-Base interactions energy: -343.349 where: short stacking energy: -124.561 Base-Backbone interact. energy: 1.645 local terms energy: -135.856935 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -449.781452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.781452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.202788 (E_RNA) where: Base-Base interactions energy: -320.746 where: short stacking energy: -114.821 Base-Backbone interact. energy: -1.814 local terms energy: -127.642951 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -32.050 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: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -430.963040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.963040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.888337 (E_RNA) where: Base-Base interactions energy: -308.809 where: short stacking energy: -110.679 Base-Backbone interact. energy: 0.570 local terms energy: -125.649492 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -466.566777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.566777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.222924 (E_RNA) where: Base-Base interactions energy: -343.052 where: short stacking energy: -130.791 Base-Backbone interact. energy: -0.517 local terms energy: -123.654301 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -41.043 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: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -403.707390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.707390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.435866 (E_RNA) where: Base-Base interactions energy: -290.302 where: short stacking energy: -90.140 Base-Backbone interact. energy: -0.129 local terms energy: -114.118069 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -544.480691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.480691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.611167 (E_RNA) where: Base-Base interactions energy: -380.295 where: short stacking energy: -147.979 Base-Backbone interact. energy: -0.000 local terms energy: -164.316085 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -47.814 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: 93 Temperature: 0.950000 Total energy: -535.312959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.312959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.390619 (E_RNA) where: Base-Base interactions energy: -378.507 where: short stacking energy: -151.612 Base-Backbone interact. energy: -0.001 local terms energy: -156.883232 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -44.512 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: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -529.842002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.842002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.138915 (E_RNA) where: Base-Base interactions energy: -376.761 where: short stacking energy: -149.205 Base-Backbone interact. energy: 0.335 local terms energy: -153.712638 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -47.439 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: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -480.751758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.751758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.507975 (E_RNA) where: Base-Base interactions energy: -341.316 where: short stacking energy: -132.377 Base-Backbone interact. energy: 0.946 local terms energy: -142.137712 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 1.756 (S_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: 93 Temperature: 1.100000 Total energy: -498.054252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.054252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.245420 (E_RNA) where: Base-Base interactions energy: -359.357 where: short stacking energy: -131.215 Base-Backbone interact. energy: -0.928 local terms energy: -137.960359 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -39.219 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: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -478.906926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.906926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.486420 (E_RNA) where: Base-Base interactions energy: -338.079 where: short stacking energy: -122.164 Base-Backbone interact. energy: 0.572 local terms energy: -142.025365 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -468.061844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.061844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.441228 (E_RNA) where: Base-Base interactions energy: -345.089 where: short stacking energy: -116.902 Base-Backbone interact. energy: -1.105 local terms energy: -123.247338 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -499.333486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.333486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.986776 (E_RNA) where: Base-Base interactions energy: -361.470 where: short stacking energy: -143.522 Base-Backbone interact. energy: -0.006 local terms energy: -138.511319 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -437.121698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.121698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.985038 (E_RNA) where: Base-Base interactions energy: -317.039 where: short stacking energy: -117.982 Base-Backbone interact. energy: -0.953 local terms energy: -120.993435 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 1.863 (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: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -377.572806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.572806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.548256 (E_RNA) where: Base-Base interactions energy: -262.244 where: short stacking energy: -91.071 Base-Backbone interact. energy: -0.768 local terms energy: -117.536252 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -548.530173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.530173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.725352 (E_RNA) where: Base-Base interactions energy: -392.518 where: short stacking energy: -154.261 Base-Backbone interact. energy: -0.007 local terms energy: -156.200056 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -535.303734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.303734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.441748 (E_RNA) where: Base-Base interactions energy: -379.831 where: short stacking energy: -147.451 Base-Backbone interact. energy: -0.103 local terms energy: -155.507449 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -49.185 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: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -545.936140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.936140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.101247 (E_RNA) where: Base-Base interactions energy: -389.399 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.001 local terms energy: -156.702004 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -49.708 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: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -498.750357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.750357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.305477 (E_RNA) where: Base-Base interactions energy: -349.649 where: short stacking energy: -128.361 Base-Backbone interact. energy: -0.510 local terms energy: -149.146275 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -37.868 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: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -483.430861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.430861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.283625 (E_RNA) where: Base-Base interactions energy: -344.739 where: short stacking energy: -128.353 Base-Backbone interact. energy: -0.922 local terms energy: -138.622244 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -36.571 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: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -465.243846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.243846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.535354 (E_RNA) where: Base-Base interactions energy: -337.814 where: short stacking energy: -128.567 Base-Backbone interact. energy: 2.500 local terms energy: -133.221906 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -499.250165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.250165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.671994 (E_RNA) where: Base-Base interactions energy: -350.405 where: short stacking energy: -135.068 Base-Backbone interact. energy: -0.034 local terms energy: -149.233112 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -41.886 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: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -455.541939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.541939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.787689 (E_RNA) where: Base-Base interactions energy: -328.755 where: short stacking energy: -111.718 Base-Backbone interact. energy: -0.839 local terms energy: -127.193920 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -431.355953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.355953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.268211 (E_RNA) where: Base-Base interactions energy: -307.810 where: short stacking energy: -112.238 Base-Backbone interact. energy: -0.485 local terms energy: -126.973334 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 3.912 (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: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -401.106978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.106978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.066111 (E_RNA) where: Base-Base interactions energy: -281.814 where: short stacking energy: -102.262 Base-Backbone interact. energy: -0.134 local terms energy: -122.117578 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -31.624 Dist. restrs. and SS energy: 2.959 (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: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -562.725203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.725203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.993793 (E_RNA) where: Base-Base interactions energy: -395.084 where: short stacking energy: -154.356 Base-Backbone interact. energy: -0.004 local terms energy: -167.905493 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -545.329521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.329521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.391837 (E_RNA) where: Base-Base interactions energy: -389.683 where: short stacking energy: -155.754 Base-Backbone interact. energy: -0.000 local terms energy: -155.708554 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -507.933879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.933879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.168197 (E_RNA) where: Base-Base interactions energy: -370.130 where: short stacking energy: -141.279 Base-Backbone interact. energy: -0.117 local terms energy: -137.921217 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -41.790 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: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -495.603038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.603038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.772749 (E_RNA) where: Base-Base interactions energy: -353.385 where: short stacking energy: -130.046 Base-Backbone interact. energy: 1.517 local terms energy: -144.905279 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -489.428017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.428017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.667090 (E_RNA) where: Base-Base interactions energy: -353.941 where: short stacking energy: -130.395 Base-Backbone interact. energy: 2.119 local terms energy: -137.845188 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -37.441 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: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -511.980149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.980149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.429762 (E_RNA) where: Base-Base interactions energy: -378.056 where: short stacking energy: -150.062 Base-Backbone interact. energy: -0.001 local terms energy: -134.373381 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -485.771514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.771514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.272439 (E_RNA) where: Base-Base interactions energy: -349.054 where: short stacking energy: -125.589 Base-Backbone interact. energy: 0.557 local terms energy: -137.775153 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -35.438 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: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -432.339717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.339717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.628509 (E_RNA) where: Base-Base interactions energy: -318.152 where: short stacking energy: -112.046 Base-Backbone interact. energy: -0.139 local terms energy: -115.337427 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -446.051647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.051647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.001775 (E_RNA) where: Base-Base interactions energy: -322.608 where: short stacking energy: -123.124 Base-Backbone interact. energy: -0.643 local terms energy: -123.751208 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 0.950 (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: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -400.638888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.638888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.570162 (E_RNA) where: Base-Base interactions energy: -287.781 where: short stacking energy: -101.111 Base-Backbone interact. energy: -0.078 local terms energy: -114.711720 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 1.931 (S_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: -552.961025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.961025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.237360 (E_RNA) where: Base-Base interactions energy: -389.765 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.001 local terms energy: -163.940631 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -534.648388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.648388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.847767 (E_RNA) where: Base-Base interactions energy: -375.626 where: short stacking energy: -143.415 Base-Backbone interact. energy: 0.407 local terms energy: -159.795053 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -490.916648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.916648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.982909 (E_RNA) where: Base-Base interactions energy: -355.655 where: short stacking energy: -131.676 Base-Backbone interact. energy: -0.280 local terms energy: -136.047162 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -37.206 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: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -512.098217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.098217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.321261 (E_RNA) where: Base-Base interactions energy: -365.170 where: short stacking energy: -145.741 Base-Backbone interact. energy: 0.179 local terms energy: -147.330974 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -42.557 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: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -520.246063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.246063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.452045 (E_RNA) where: Base-Base interactions energy: -375.686 where: short stacking energy: -148.332 Base-Backbone interact. energy: -0.158 local terms energy: -144.607360 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -48.983 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: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -479.834288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.834288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.715427 (E_RNA) where: Base-Base interactions energy: -362.736 where: short stacking energy: -139.706 Base-Backbone interact. energy: 2.418 local terms energy: -120.397591 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -36.548 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: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -483.046576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.046576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.898644 (E_RNA) where: Base-Base interactions energy: -346.025 where: short stacking energy: -131.435 Base-Backbone interact. energy: -0.685 local terms energy: -137.188752 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -415.583950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.583950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.932807 (E_RNA) where: Base-Base interactions energy: -300.676 where: short stacking energy: -109.212 Base-Backbone interact. energy: 0.195 local terms energy: -117.451641 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -425.941755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.941755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.280093 (E_RNA) where: Base-Base interactions energy: -318.870 where: short stacking energy: -125.068 Base-Backbone interact. energy: 1.313 local terms energy: -109.723455 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -32.071 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -430.754881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.754881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.141280 (E_RNA) where: Base-Base interactions energy: -308.054 where: short stacking energy: -117.802 Base-Backbone interact. energy: -0.934 local terms energy: -127.152694 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 5.386 (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: 97 Temperature: 0.900000 Total energy: -550.900335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.900335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.409689 (E_RNA) where: Base-Base interactions energy: -387.687 where: short stacking energy: -152.845 Base-Backbone interact. energy: -0.004 local terms energy: -163.718087 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -546.238462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.238462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.460211 (E_RNA) where: Base-Base interactions energy: -380.488 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.001 local terms energy: -165.971428 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -50.429 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: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -498.855320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.855320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.611714 (E_RNA) where: Base-Base interactions energy: -363.901 where: short stacking energy: -133.442 Base-Backbone interact. energy: 1.215 local terms energy: -136.925940 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -37.395 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: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -542.139291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.139291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.216847 (E_RNA) where: Base-Base interactions energy: -383.556 where: short stacking energy: -154.162 Base-Backbone interact. energy: -0.007 local terms energy: -158.653646 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -49.579 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: 97 Temperature: 1.100000 Total energy: -517.266089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.266089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.475983 (E_RNA) where: Base-Base interactions energy: -365.653 where: short stacking energy: -137.078 Base-Backbone interact. energy: 0.452 local terms energy: -152.274910 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -48.296 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: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -489.108935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.108935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.616515 (E_RNA) where: Base-Base interactions energy: -346.380 where: short stacking energy: -135.291 Base-Backbone interact. energy: 1.442 local terms energy: -144.678052 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -42.120 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: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -451.524716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.524716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.634581 (E_RNA) where: Base-Base interactions energy: -324.768 where: short stacking energy: -128.205 Base-Backbone interact. energy: 4.454 local terms energy: -134.320613 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -427.134051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.134051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.547880 (E_RNA) where: Base-Base interactions energy: -313.380 where: short stacking energy: -115.989 Base-Backbone interact. energy: 0.658 local terms energy: -117.825830 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -417.853464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.853464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.561354 (E_RNA) where: Base-Base interactions energy: -295.042 where: short stacking energy: -107.177 Base-Backbone interact. energy: -1.564 local terms energy: -122.955318 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -413.123937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.123937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.128964 (E_RNA) where: Base-Base interactions energy: -307.214 where: short stacking energy: -110.874 Base-Backbone interact. energy: 4.421 local terms energy: -114.335118 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 4.005 (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: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -543.142083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.142083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.371238 (E_RNA) where: Base-Base interactions energy: -383.353 where: short stacking energy: -151.516 Base-Backbone interact. energy: -0.005 local terms energy: -160.012998 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -543.635746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.635746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.864070 (E_RNA) where: Base-Base interactions energy: -383.346 where: short stacking energy: -147.249 Base-Backbone interact. energy: -0.008 local terms energy: -160.509209 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -49.765 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: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -541.271298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.271298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.499915 (E_RNA) where: Base-Base interactions energy: -382.540 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.004 local terms energy: -158.955730 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -48.417 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: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -493.578132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.578132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.296534 (E_RNA) where: Base-Base interactions energy: -360.471 where: short stacking energy: -138.607 Base-Backbone interact. energy: -0.952 local terms energy: -132.872891 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -489.631308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.631308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.780620 (E_RNA) where: Base-Base interactions energy: -352.715 where: short stacking energy: -129.168 Base-Backbone interact. energy: 0.290 local terms energy: -137.356198 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -500.642951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.642951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.937156 (E_RNA) where: Base-Base interactions energy: -355.081 where: short stacking energy: -127.399 Base-Backbone interact. energy: -0.001 local terms energy: -145.855684 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -43.123 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: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -459.314755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.314755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.990883 (E_RNA) where: Base-Base interactions energy: -321.042 where: short stacking energy: -111.587 Base-Backbone interact. energy: 0.091 local terms energy: -139.040524 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -31.453 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: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -443.288426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.288426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.731714 (E_RNA) where: Base-Base interactions energy: -318.950 where: short stacking energy: -120.659 Base-Backbone interact. energy: -0.738 local terms energy: -124.043153 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -443.231103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.231103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.676764 (E_RNA) where: Base-Base interactions energy: -305.339 where: short stacking energy: -116.299 Base-Backbone interact. energy: -0.125 local terms energy: -141.212800 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -426.908183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.908183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.195505 (E_RNA) where: Base-Base interactions energy: -311.690 where: short stacking energy: -116.601 Base-Backbone interact. energy: 6.519 local terms energy: -123.024375 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 1.287 (S_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: 99 Temperature: 0.900000 Total energy: -547.575169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.575169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.624242 (E_RNA) where: Base-Base interactions energy: -387.591 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.295 local terms energy: -159.738489 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.617 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: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -556.241405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.241405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.407618 (E_RNA) where: Base-Base interactions energy: -394.894 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.213 local terms energy: -161.300056 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -47.373 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: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -533.064168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.064168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.623038 (E_RNA) where: Base-Base interactions energy: -366.927 where: short stacking energy: -148.873 Base-Backbone interact. energy: -0.008 local terms energy: -166.688547 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -498.264659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.264659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.877716 (E_RNA) where: Base-Base interactions energy: -358.277 where: short stacking energy: -128.274 Base-Backbone interact. energy: 3.365 local terms energy: -144.041971 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -475.328997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.328997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.259377 (E_RNA) where: Base-Base interactions energy: -344.984 where: short stacking energy: -119.208 Base-Backbone interact. energy: -1.436 local terms energy: -129.839148 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -35.560 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: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -504.424782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.424782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.639284 (E_RNA) where: Base-Base interactions energy: -369.146 where: short stacking energy: -135.626 Base-Backbone interact. energy: -0.008 local terms energy: -135.486004 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -477.823283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.823283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.833199 (E_RNA) where: Base-Base interactions energy: -333.779 where: short stacking energy: -132.567 Base-Backbone interact. energy: 1.080 local terms energy: -146.133681 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -444.464367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.464367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.328445 (E_RNA) where: Base-Base interactions energy: -315.581 where: short stacking energy: -122.321 Base-Backbone interact. energy: 0.088 local terms energy: -131.835951 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 2.864 (S_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: 99 Temperature: 1.300000 Total energy: -418.729448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.729448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.671869 (E_RNA) where: Base-Base interactions energy: -318.105 where: short stacking energy: -119.515 Base-Backbone interact. energy: 3.281 local terms energy: -107.847841 where: bonds (distance) C4'-P energy: -6.905 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -392.327567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.327567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.183571 (E_RNA) where: Base-Base interactions energy: -292.739 where: short stacking energy: -100.781 Base-Backbone interact. energy: 1.879 local terms energy: -105.323323 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -550.558090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.558090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.785657 (E_RNA) where: Base-Base interactions energy: -386.838 where: short stacking energy: -154.332 Base-Backbone interact. energy: -0.010 local terms energy: -163.937194 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -537.351779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.351779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.722190 (E_RNA) where: Base-Base interactions energy: -372.150 where: short stacking energy: -142.686 Base-Backbone interact. energy: -0.002 local terms energy: -165.570416 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -47.902 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: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -503.050166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.050166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.111128 (E_RNA) where: Base-Base interactions energy: -356.368 where: short stacking energy: -130.086 Base-Backbone interact. energy: 0.053 local terms energy: -147.796918 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -518.900102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.900102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.365969 (E_RNA) where: Base-Base interactions energy: -371.873 where: short stacking energy: -140.166 Base-Backbone interact. energy: 0.073 local terms energy: -147.566046 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -44.268 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: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -512.169869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.169869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.790015 (E_RNA) where: Base-Base interactions energy: -364.381 where: short stacking energy: -144.665 Base-Backbone interact. energy: -0.003 local terms energy: -148.406141 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -45.191 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: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -471.161471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.161471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.949758 (E_RNA) where: Base-Base interactions energy: -340.371 where: short stacking energy: -125.306 Base-Backbone interact. energy: -0.893 local terms energy: -130.686054 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -34.053 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: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -474.349579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.349579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.929997 (E_RNA) where: Base-Base interactions energy: -347.391 where: short stacking energy: -129.493 Base-Backbone interact. energy: 1.968 local terms energy: -129.507036 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -36.537 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: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -447.928158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.928158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.137468 (E_RNA) where: Base-Base interactions energy: -319.117 where: short stacking energy: -122.857 Base-Backbone interact. energy: 1.643 local terms energy: -132.662931 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -420.057757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.057757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.266024 (E_RNA) where: Base-Base interactions energy: -300.111 where: short stacking energy: -109.921 Base-Backbone interact. energy: -0.347 local terms energy: -123.807502 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -386.442835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.442835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.310776 (E_RNA) where: Base-Base interactions energy: -285.245 where: short stacking energy: -106.175 Base-Backbone interact. energy: 1.473 local terms energy: -112.538737 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 9.868 (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: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -553.647870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.647870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.822723 (E_RNA) where: Base-Base interactions energy: -398.948 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.006 local terms energy: -154.869108 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.594 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: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -537.445867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.445867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.508465 (E_RNA) where: Base-Base interactions energy: -382.691 where: short stacking energy: -145.585 Base-Backbone interact. energy: -1.556 local terms energy: -153.260677 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -492.180494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.180494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.136565 (E_RNA) where: Base-Base interactions energy: -351.836 where: short stacking energy: -130.084 Base-Backbone interact. energy: -1.234 local terms energy: -140.066679 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -517.022531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.022531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.128602 (E_RNA) where: Base-Base interactions energy: -376.552 where: short stacking energy: -145.376 Base-Backbone interact. energy: -0.043 local terms energy: -140.533979 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -47.693 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: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -520.363163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.363163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.001649 (E_RNA) where: Base-Base interactions energy: -369.035 where: short stacking energy: -139.867 Base-Backbone interact. energy: -0.004 local terms energy: -151.962762 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -458.953701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.953701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.662896 (E_RNA) where: Base-Base interactions energy: -321.776 where: short stacking energy: -121.175 Base-Backbone interact. energy: -1.019 local terms energy: -137.868028 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 1.709 (S_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: 101 Temperature: 1.200000 Total energy: -471.957135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.957135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.135765 (E_RNA) where: Base-Base interactions energy: -336.114 where: short stacking energy: -128.305 Base-Backbone interact. energy: -0.287 local terms energy: -136.734668 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -443.989226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.989226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.204673 (E_RNA) where: Base-Base interactions energy: -312.310 where: short stacking energy: -126.331 Base-Backbone interact. energy: -0.058 local terms energy: -132.836359 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -39.432 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: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -443.690786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.690786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.035343 (E_RNA) where: Base-Base interactions energy: -328.136 where: short stacking energy: -126.072 Base-Backbone interact. energy: 2.557 local terms energy: -120.456395 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -393.710655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.710655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.934871 (E_RNA) where: Base-Base interactions energy: -277.746 where: short stacking energy: -113.994 Base-Backbone interact. energy: 2.942 local terms energy: -129.130262 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 10.224 (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: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -553.069593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.069593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.317597 (E_RNA) where: Base-Base interactions energy: -396.311 where: short stacking energy: -159.667 Base-Backbone interact. energy: -0.006 local terms energy: -157.000738 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -50.081 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: 102 Temperature: 0.950000 Total energy: -543.038155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.038155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.199391 (E_RNA) where: Base-Base interactions energy: -376.680 where: short stacking energy: -148.123 Base-Backbone interact. energy: -0.042 local terms energy: -166.477002 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -49.620 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: 102 Temperature: 1.000000 Total energy: -528.980788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.980788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.215170 (E_RNA) where: Base-Base interactions energy: -383.293 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.333 local terms energy: -145.589348 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -43.775 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: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -492.916340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.916340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.537545 (E_RNA) where: Base-Base interactions energy: -348.939 where: short stacking energy: -127.762 Base-Backbone interact. energy: 0.108 local terms energy: -144.706931 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -508.652642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.652642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.060865 (E_RNA) where: Base-Base interactions energy: -361.134 where: short stacking energy: -140.127 Base-Backbone interact. energy: -0.072 local terms energy: -147.855062 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -466.083783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.083783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.555971 (E_RNA) where: Base-Base interactions energy: -335.916 where: short stacking energy: -121.063 Base-Backbone interact. energy: -0.361 local terms energy: -130.279554 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -37.402 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: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -454.642586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.642586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.569428 (E_RNA) where: Base-Base interactions energy: -328.158 where: short stacking energy: -120.421 Base-Backbone interact. energy: 1.498 local terms energy: -128.909188 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -36.266 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: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -447.298667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.298667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.679636 (E_RNA) where: Base-Base interactions energy: -323.687 where: short stacking energy: -116.047 Base-Backbone interact. energy: 2.570 local terms energy: -129.562082 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -35.843 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: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -431.280581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.280581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.618808 (E_RNA) where: Base-Base interactions energy: -315.127 where: short stacking energy: -107.625 Base-Backbone interact. energy: -0.331 local terms energy: -118.160618 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. 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: -396.027005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.027005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.731193 (E_RNA) where: Base-Base interactions energy: -294.093 where: short stacking energy: -105.812 Base-Backbone interact. energy: 2.991 local terms energy: -107.629670 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -545.816260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.816260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.882156 (E_RNA) where: Base-Base interactions energy: -378.462 where: short stacking energy: -149.638 Base-Backbone interact. energy: -0.163 local terms energy: -167.256965 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -49.162 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: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -536.295652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.295652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.386997 (E_RNA) where: Base-Base interactions energy: -377.303 where: short stacking energy: -149.136 Base-Backbone interact. energy: -0.577 local terms energy: -158.507213 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -50.327 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: 103 Temperature: 1.000000 Total energy: -544.903231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.903231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.055236 (E_RNA) where: Base-Base interactions energy: -381.438 where: short stacking energy: -150.029 Base-Backbone interact. energy: -0.001 local terms energy: -163.615624 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -46.904 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: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -498.170766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.170766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.123381 (E_RNA) where: Base-Base interactions energy: -354.533 where: short stacking energy: -132.025 Base-Backbone interact. energy: -0.682 local terms energy: -143.907979 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 0.953 (S_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: 103 Temperature: 1.100000 Total energy: -504.809137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.809137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.416398 (E_RNA) where: Base-Base interactions energy: -366.996 where: short stacking energy: -142.802 Base-Backbone interact. energy: -0.387 local terms energy: -138.033633 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -47.726 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: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -469.763810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.763810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.546003 (E_RNA) where: Base-Base interactions energy: -344.357 where: short stacking energy: -125.054 Base-Backbone interact. energy: -0.446 local terms energy: -125.742697 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -452.521843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.521843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.235846 (E_RNA) where: Base-Base interactions energy: -322.392 where: short stacking energy: -116.766 Base-Backbone interact. energy: -0.161 local terms energy: -132.682127 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -36.214 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: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -432.818849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.818849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.542479 (E_RNA) where: Base-Base interactions energy: -308.478 where: short stacking energy: -113.399 Base-Backbone interact. energy: 4.655 local terms energy: -130.718531 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -398.609693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.609693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.478545 (E_RNA) where: Base-Base interactions energy: -292.147 where: short stacking energy: -104.687 Base-Backbone interact. energy: 1.734 local terms energy: -109.064958 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -30.691 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: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -384.171139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.171139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.945650 (E_RNA) where: Base-Base interactions energy: -279.328 where: short stacking energy: -96.714 Base-Backbone interact. energy: 5.347 local terms energy: -114.964786 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -547.529620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.529620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.789132 (E_RNA) where: Base-Base interactions energy: -388.005 where: short stacking energy: -155.764 Base-Backbone interact. energy: 1.239 local terms energy: -161.023323 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -50.595 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: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -549.589669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.589669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.843810 (E_RNA) where: Base-Base interactions energy: -383.337 where: short stacking energy: -151.694 Base-Backbone interact. energy: -0.005 local terms energy: -166.501314 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -49.195 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: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -541.077891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.077891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.365481 (E_RNA) where: Base-Base interactions energy: -381.523 where: short stacking energy: -151.091 Base-Backbone interact. energy: -0.059 local terms energy: -159.783087 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -491.985494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.985494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.300517 (E_RNA) where: Base-Base interactions energy: -358.528 where: short stacking energy: -128.556 Base-Backbone interact. energy: 3.748 local terms energy: -137.520510 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -36.713 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: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -523.823153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.823153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.051494 (E_RNA) where: Base-Base interactions energy: -371.357 where: short stacking energy: -150.707 Base-Backbone interact. energy: -0.091 local terms energy: -152.603366 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -43.463 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: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -461.178633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.178633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.367419 (E_RNA) where: Base-Base interactions energy: -336.440 where: short stacking energy: -129.201 Base-Backbone interact. energy: -0.733 local terms energy: -129.824883 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -432.501869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.501869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.032777 (E_RNA) where: Base-Base interactions energy: -291.559 where: short stacking energy: -111.773 Base-Backbone interact. energy: 2.788 local terms energy: -146.262139 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -36.241 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: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -435.907349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.907349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.898646 (E_RNA) where: Base-Base interactions energy: -318.235 where: short stacking energy: -121.881 Base-Backbone interact. energy: -0.658 local terms energy: -121.005023 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -408.129145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.129145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.055756 (E_RNA) where: Base-Base interactions energy: -292.952 where: short stacking energy: -106.986 Base-Backbone interact. energy: 0.189 local terms energy: -119.292720 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 3.927 (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: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -389.456921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.456921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.678064 (E_RNA) where: Base-Base interactions energy: -292.196 where: short stacking energy: -95.075 Base-Backbone interact. energy: 0.368 local terms energy: -100.849494 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -23.378 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: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -541.472634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.472634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.617033 (E_RNA) where: Base-Base interactions energy: -381.913 where: short stacking energy: -147.784 Base-Backbone interact. energy: -0.322 local terms energy: -159.381491 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -541.371930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.371930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.609428 (E_RNA) where: Base-Base interactions energy: -380.738 where: short stacking energy: -152.122 Base-Backbone interact. energy: -0.002 local terms energy: -160.869218 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -48.765 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: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -539.342523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.342523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.466490 (E_RNA) where: Base-Base interactions energy: -385.518 where: short stacking energy: -151.901 Base-Backbone interact. energy: -0.001 local terms energy: -153.947708 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -48.598 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: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -527.157616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.157616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.549833 (E_RNA) where: Base-Base interactions energy: -377.100 where: short stacking energy: -150.748 Base-Backbone interact. energy: -0.669 local terms energy: -149.781387 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -48.512 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: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -495.160494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.160494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.252745 (E_RNA) where: Base-Base interactions energy: -351.444 where: short stacking energy: -122.798 Base-Backbone interact. energy: -0.810 local terms energy: -143.999226 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -444.025643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.025643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.199234 (E_RNA) where: Base-Base interactions energy: -322.663 where: short stacking energy: -123.968 Base-Backbone interact. energy: -0.341 local terms energy: -123.195877 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -30.889 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -459.068980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.068980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.997049 (E_RNA) where: Base-Base interactions energy: -354.327 where: short stacking energy: -129.533 Base-Backbone interact. energy: 0.880 local terms energy: -106.550702 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -449.261234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.261234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.710863 (E_RNA) where: Base-Base interactions energy: -318.852 where: short stacking energy: -110.112 Base-Backbone interact. energy: 0.123 local terms energy: -130.981483 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -29.589 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: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -395.244265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.244265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.279605 (E_RNA) where: Base-Base interactions energy: -284.783 where: short stacking energy: -107.419 Base-Backbone interact. energy: 1.573 local terms energy: -121.069605 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -28.099 Dist. restrs. and SS energy: 9.035 (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: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -409.589567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.589567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.510284 (E_RNA) where: Base-Base interactions energy: -289.860 where: short stacking energy: -100.154 Base-Backbone interact. energy: -1.684 local terms energy: -124.965961 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -27.646 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: 106 Temperature: 0.900000 Total energy: -552.066961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.066961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.150854 (E_RNA) where: Base-Base interactions energy: -388.181 where: short stacking energy: -151.009 Base-Backbone interact. energy: -0.003 local terms energy: -163.966645 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -541.277513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.277513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.506380 (E_RNA) where: Base-Base interactions energy: -383.631 where: short stacking energy: -154.117 Base-Backbone interact. energy: -0.097 local terms energy: -157.777871 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -532.812383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.812383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.040362 (E_RNA) where: Base-Base interactions energy: -381.069 where: short stacking energy: -148.614 Base-Backbone interact. energy: -0.012 local terms energy: -151.959533 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -45.623 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: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -523.028246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.028246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.393800 (E_RNA) where: Base-Base interactions energy: -367.117 where: short stacking energy: -147.744 Base-Backbone interact. energy: -0.010 local terms energy: -156.266519 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -488.502251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.502251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.794258 (E_RNA) where: Base-Base interactions energy: -345.803 where: short stacking energy: -125.677 Base-Backbone interact. energy: 0.090 local terms energy: -143.080674 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -445.863602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.863602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.753434 (E_RNA) where: Base-Base interactions energy: -323.093 where: short stacking energy: -118.825 Base-Backbone interact. energy: 0.376 local terms energy: -126.035532 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -483.767435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.767435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.482479 (E_RNA) where: Base-Base interactions energy: -339.802 where: short stacking energy: -126.710 Base-Backbone interact. energy: -0.433 local terms energy: -144.247424 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -438.711631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.711631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.411025 (E_RNA) where: Base-Base interactions energy: -310.736 where: short stacking energy: -115.065 Base-Backbone interact. energy: -1.093 local terms energy: -132.582217 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -416.337297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.337297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.966812 (E_RNA) where: Base-Base interactions energy: -296.819 where: short stacking energy: -105.012 Base-Backbone interact. energy: 0.072 local terms energy: -124.219636 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -396.713198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.713198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.046637 (E_RNA) where: Base-Base interactions energy: -288.472 where: short stacking energy: -100.882 Base-Backbone interact. energy: 4.705 local terms energy: -115.279255 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -31.496 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: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -548.367249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.367249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.461773 (E_RNA) where: Base-Base interactions energy: -383.932 where: short stacking energy: -148.990 Base-Backbone interact. energy: -0.003 local terms energy: -164.526170 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -47.118 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: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -547.928872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.928872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.177821 (E_RNA) where: Base-Base interactions energy: -381.921 where: short stacking energy: -152.035 Base-Backbone interact. energy: -0.004 local terms energy: -166.252649 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -51.704 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: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -542.330849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.330849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.621211 (E_RNA) where: Base-Base interactions energy: -385.661 where: short stacking energy: -153.095 Base-Backbone interact. energy: -0.239 local terms energy: -156.720893 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -537.646403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.646403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.940129 (E_RNA) where: Base-Base interactions energy: -378.614 where: short stacking energy: -148.834 Base-Backbone interact. energy: -0.008 local terms energy: -159.318665 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -49.575 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: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -495.110086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.110086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.951821 (E_RNA) where: Base-Base interactions energy: -350.091 where: short stacking energy: -129.170 Base-Backbone interact. energy: 4.871 local terms energy: -151.732371 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -478.872489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.872489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.777918 (E_RNA) where: Base-Base interactions energy: -348.001 where: short stacking energy: -128.944 Base-Backbone interact. energy: -0.081 local terms energy: -131.696398 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -35.551 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: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -452.815935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.815935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.910831 (E_RNA) where: Base-Base interactions energy: -325.243 where: short stacking energy: -124.227 Base-Backbone interact. energy: -1.594 local terms energy: -128.073604 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -466.748157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.748157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.838995 (E_RNA) where: Base-Base interactions energy: -338.430 where: short stacking energy: -127.474 Base-Backbone interact. energy: 0.056 local terms energy: -130.464856 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -36.623 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: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -423.805644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.805644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.971776 (E_RNA) where: Base-Base interactions energy: -301.148 where: short stacking energy: -114.989 Base-Backbone interact. energy: -0.368 local terms energy: -124.455699 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. 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: -381.987340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.987340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.475500 (E_RNA) where: Base-Base interactions energy: -280.031 where: short stacking energy: -89.954 Base-Backbone interact. energy: -0.535 local terms energy: -103.203931 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -547.781470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.781470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.993662 (E_RNA) where: Base-Base interactions energy: -395.105 where: short stacking energy: -156.137 Base-Backbone interact. energy: -0.281 local terms energy: -152.608062 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -47.900 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: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -548.393053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.393053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.802524 (E_RNA) where: Base-Base interactions energy: -382.040 where: short stacking energy: -150.702 Base-Backbone interact. energy: -0.003 local terms energy: -166.758836 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -45.906 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: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -542.316110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.316110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.420802 (E_RNA) where: Base-Base interactions energy: -382.448 where: short stacking energy: -149.842 Base-Backbone interact. energy: -0.043 local terms energy: -159.930219 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -534.955233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.955233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.065673 (E_RNA) where: Base-Base interactions energy: -385.448 where: short stacking energy: -145.166 Base-Backbone interact. energy: -0.004 local terms energy: -149.613165 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -47.144 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: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -494.694563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.694563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.253116 (E_RNA) where: Base-Base interactions energy: -364.676 where: short stacking energy: -134.109 Base-Backbone interact. energy: 1.225 local terms energy: -132.010215 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -476.669984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.669984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.137948 (E_RNA) where: Base-Base interactions energy: -350.664 where: short stacking energy: -128.001 Base-Backbone interact. energy: -1.353 local terms energy: -125.121491 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -33.625 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: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -445.697746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.697746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.709213 (E_RNA) where: Base-Base interactions energy: -329.761 where: short stacking energy: -118.569 Base-Backbone interact. energy: -0.107 local terms energy: -116.840714 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -36.735 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: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -446.259414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.259414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.211410 (E_RNA) where: Base-Base interactions energy: -333.283 where: short stacking energy: -119.497 Base-Backbone interact. energy: 0.246 local terms energy: -117.173893 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -30.281 Dist. restrs. and SS energy: 3.952 (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: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -404.047293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.047293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.393905 (E_RNA) where: Base-Base interactions energy: -288.134 where: short stacking energy: -104.718 Base-Backbone interact. energy: 2.260 local terms energy: -127.520094 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 9.347 (S_DIST_RNA) chem. 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: -349.805776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.805776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.096324 (E_RNA) where: Base-Base interactions energy: -246.351 where: short stacking energy: -78.718 Base-Backbone interact. energy: 0.306 local terms energy: -110.051511 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 6.291 (S_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: -545.649230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.649230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.722511 (E_RNA) where: Base-Base interactions energy: -378.602 where: short stacking energy: -150.382 Base-Backbone interact. energy: -0.855 local terms energy: -166.266416 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -50.361 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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -542.129284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.129284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.463224 (E_RNA) where: Base-Base interactions energy: -381.606 where: short stacking energy: -153.932 Base-Backbone interact. energy: -0.022 local terms energy: -160.834724 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -530.146703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.146703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.415551 (E_RNA) where: Base-Base interactions energy: -378.474 where: short stacking energy: -145.370 Base-Backbone interact. energy: -0.001 local terms energy: -151.941035 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -47.737 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: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -491.374067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.374067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.013958 (E_RNA) where: Base-Base interactions energy: -353.345 where: short stacking energy: -133.257 Base-Backbone interact. energy: 0.473 local terms energy: -139.142102 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -42.298 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: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -516.338680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.338680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.874304 (E_RNA) where: Base-Base interactions energy: -371.687 where: short stacking energy: -137.210 Base-Backbone interact. energy: -0.290 local terms energy: -144.897781 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -451.830688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.830688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.745545 (E_RNA) where: Base-Base interactions energy: -340.997 where: short stacking energy: -120.593 Base-Backbone interact. energy: -1.634 local terms energy: -110.114471 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -34.813 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: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -468.854814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.854814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.690705 (E_RNA) where: Base-Base interactions energy: -350.278 where: short stacking energy: -124.517 Base-Backbone interact. energy: -0.701 local terms energy: -118.711874 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -39.203 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: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -453.708331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.708331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.975529 (E_RNA) where: Base-Base interactions energy: -339.990 where: short stacking energy: -122.537 Base-Backbone interact. energy: 1.148 local terms energy: -116.133798 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -422.691832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.691832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.187754 (E_RNA) where: Base-Base interactions energy: -308.001 where: short stacking energy: -114.574 Base-Backbone interact. energy: -0.575 local terms energy: -117.611592 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -32.399 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -390.268967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.268967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.170117 (E_RNA) where: Base-Base interactions energy: -270.750 where: short stacking energy: -104.350 Base-Backbone interact. energy: -0.251 local terms energy: -125.168879 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -29.055 Dist. restrs. and SS energy: 5.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -544.009969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.009969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.198554 (E_RNA) where: Base-Base interactions energy: -380.021 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.580 local terms energy: -163.597252 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -48.246 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: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -540.861855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.861855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.199074 (E_RNA) where: Base-Base interactions energy: -380.651 where: short stacking energy: -149.928 Base-Backbone interact. energy: -0.065 local terms energy: -160.483062 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -44.631 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: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -544.126348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.126348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.538178 (E_RNA) where: Base-Base interactions energy: -386.709 where: short stacking energy: -154.036 Base-Backbone interact. energy: -0.095 local terms energy: -157.734136 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -46.136 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: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -481.917041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.917041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.836890 (E_RNA) where: Base-Base interactions energy: -340.120 where: short stacking energy: -120.867 Base-Backbone interact. energy: -2.934 local terms energy: -139.782726 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 0.920 (S_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: 110 Temperature: 1.100000 Total energy: -520.826379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.826379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.203629 (E_RNA) where: Base-Base interactions energy: -375.285 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.023 local terms energy: -145.896351 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -45.950 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: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -464.109779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.109779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.742721 (E_RNA) where: Base-Base interactions energy: -325.098 where: short stacking energy: -122.207 Base-Backbone interact. energy: 3.711 local terms energy: -143.356091 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -37.352 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: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -455.772872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.772872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.998022 (E_RNA) where: Base-Base interactions energy: -325.599 where: short stacking energy: -111.685 Base-Backbone interact. energy: -0.641 local terms energy: -129.757652 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -32.344 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: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -454.279676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.279676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.468284 (E_RNA) where: Base-Base interactions energy: -332.007 where: short stacking energy: -122.876 Base-Backbone interact. energy: -1.173 local terms energy: -125.303800 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -364.755586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.755586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.659088 (E_RNA) where: Base-Base interactions energy: -263.082 where: short stacking energy: -93.769 Base-Backbone interact. energy: -0.318 local terms energy: -107.258777 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -424.850551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.850551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.564332 (E_RNA) where: Base-Base interactions energy: -306.404 where: short stacking energy: -114.149 Base-Backbone interact. energy: 2.143 local terms energy: -124.303265 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 3.714 (S_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: 111 Temperature: 0.900000 Total energy: -546.072460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.072460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.551712 (E_RNA) where: Base-Base interactions energy: -386.915 where: short stacking energy: -154.105 Base-Backbone interact. energy: -0.033 local terms energy: -159.603914 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -536.157631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.157631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.377169 (E_RNA) where: Base-Base interactions energy: -381.750 where: short stacking energy: -144.378 Base-Backbone interact. energy: 0.883 local terms energy: -155.510520 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -45.929 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: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -535.451864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.451864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.849053 (E_RNA) where: Base-Base interactions energy: -385.766 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.007 local terms energy: -150.076350 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -537.079266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.079266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.275348 (E_RNA) where: Base-Base interactions energy: -389.198 where: short stacking energy: -155.548 Base-Backbone interact. energy: -0.001 local terms energy: -148.076080 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -48.697 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: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -487.268524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.268524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.163573 (E_RNA) where: Base-Base interactions energy: -340.074 where: short stacking energy: -124.121 Base-Backbone interact. energy: 1.530 local terms energy: -149.618970 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -41.256 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: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -469.098849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.098849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.636911 (E_RNA) where: Base-Base interactions energy: -343.243 where: short stacking energy: -127.156 Base-Backbone interact. energy: -0.610 local terms energy: -125.783592 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -452.464800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.464800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.307791 (E_RNA) where: Base-Base interactions energy: -325.084 where: short stacking energy: -118.884 Base-Backbone interact. energy: 2.517 local terms energy: -130.740078 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -452.833456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.833456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.422517 (E_RNA) where: Base-Base interactions energy: -324.890 where: short stacking energy: -117.567 Base-Backbone interact. energy: -1.990 local terms energy: -127.403071 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -33.774 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -341.210448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.210448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.164246 (E_RNA) where: Base-Base interactions energy: -245.490 where: short stacking energy: -88.547 Base-Backbone interact. energy: 0.021 local terms energy: -109.695557 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 13.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -421.795614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.795614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.916822 (E_RNA) where: Base-Base interactions energy: -313.656 where: short stacking energy: -115.505 Base-Backbone interact. energy: 2.689 local terms energy: -113.949867 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -547.233345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.233345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.371530 (E_RNA) where: Base-Base interactions energy: -389.135 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.001 local terms energy: -158.846705 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -539.511765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.511765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.738430 (E_RNA) where: Base-Base interactions energy: -376.902 where: short stacking energy: -148.595 Base-Backbone interact. energy: -0.037 local terms energy: -162.799930 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -50.678 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: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -541.959166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.959166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.298725 (E_RNA) where: Base-Base interactions energy: -384.532 where: short stacking energy: -155.439 Base-Backbone interact. energy: -0.010 local terms energy: -157.757242 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.945 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: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -529.275223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.275223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.093659 (E_RNA) where: Base-Base interactions energy: -372.975 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.008 local terms energy: -157.111366 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -46.869 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: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -481.672687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.672687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.983687 (E_RNA) where: Base-Base interactions energy: -345.179 where: short stacking energy: -128.828 Base-Backbone interact. energy: -0.693 local terms energy: -136.640495 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -484.183809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.183809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.956752 (E_RNA) where: Base-Base interactions energy: -339.828 where: short stacking energy: -119.026 Base-Backbone interact. energy: 0.957 local terms energy: -146.085104 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -39.218 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: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -459.465448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.465448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.345686 (E_RNA) where: Base-Base interactions energy: -326.976 where: short stacking energy: -119.950 Base-Backbone interact. energy: 0.591 local terms energy: -135.566526 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -445.525408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.525408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.836272 (E_RNA) where: Base-Base interactions energy: -321.814 where: short stacking energy: -123.558 Base-Backbone interact. energy: 0.632 local terms energy: -126.654036 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -35.086 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: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -416.708331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.708331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.080478 (E_RNA) where: Base-Base interactions energy: -299.378 where: short stacking energy: -102.227 Base-Backbone interact. energy: -0.507 local terms energy: -119.195607 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -345.123984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.123984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.277599 (E_RNA) where: Base-Base interactions energy: -242.126 where: short stacking energy: -85.951 Base-Backbone interact. energy: -1.162 local terms energy: -106.989849 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -24.027 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -547.406314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.406314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.609436 (E_RNA) where: Base-Base interactions energy: -385.229 where: short stacking energy: -157.052 Base-Backbone interact. energy: -0.009 local terms energy: -162.371359 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -52.078 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: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -538.948760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.948760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.252288 (E_RNA) where: Base-Base interactions energy: -373.936 where: short stacking energy: -150.148 Base-Backbone interact. energy: -0.002 local terms energy: -165.314643 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -48.914 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: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -539.139869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.139869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.268651 (E_RNA) where: Base-Base interactions energy: -373.047 where: short stacking energy: -144.536 Base-Backbone interact. energy: -0.002 local terms energy: -166.219228 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -46.692 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: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -496.035564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.035564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.434336 (E_RNA) where: Base-Base interactions energy: -368.233 where: short stacking energy: -139.875 Base-Backbone interact. energy: 5.451 local terms energy: -135.181252 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -527.066245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.066245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.572171 (E_RNA) where: Base-Base interactions energy: -369.425 where: short stacking energy: -145.060 Base-Backbone interact. energy: -0.023 local terms energy: -158.125123 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -477.991368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.991368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.756853 (E_RNA) where: Base-Base interactions energy: -340.116 where: short stacking energy: -130.610 Base-Backbone interact. energy: -0.522 local terms energy: -139.118576 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -467.339249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.339249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.952445 (E_RNA) where: Base-Base interactions energy: -341.033 where: short stacking energy: -120.777 Base-Backbone interact. energy: 3.222 local terms energy: -132.701864 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.560 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -446.900871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.900871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.265477 (E_RNA) where: Base-Base interactions energy: -327.560 where: short stacking energy: -125.543 Base-Backbone interact. energy: -0.078 local terms energy: -120.627677 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 1.365 (S_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: 113 Temperature: 1.300000 Total energy: -413.936080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.936080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.234869 (E_RNA) where: Base-Base interactions energy: -300.474 where: short stacking energy: -107.733 Base-Backbone interact. energy: 5.307 local terms energy: -121.067833 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -26.071 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -349.449033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.449033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.066220 (E_RNA) where: Base-Base interactions energy: -254.204 where: short stacking energy: -86.647 Base-Backbone interact. energy: 1.832 local terms energy: -103.693671 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 6.617 (S_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: 114 Temperature: 0.900000 Total energy: -550.383713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.383713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.694320 (E_RNA) where: Base-Base interactions energy: -383.804 where: short stacking energy: -155.857 Base-Backbone interact. energy: -0.010 local terms energy: -166.880121 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -48.379 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: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -551.790008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.790008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.175930 (E_RNA) where: Base-Base interactions energy: -381.498 where: short stacking energy: -147.805 Base-Backbone interact. energy: -0.003 local terms energy: -171.084519 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -529.765754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.765754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.190662 (E_RNA) where: Base-Base interactions energy: -372.128 where: short stacking energy: -145.437 Base-Backbone interact. energy: -0.004 local terms energy: -158.058408 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -47.968 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: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -498.212016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.212016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.624979 (E_RNA) where: Base-Base interactions energy: -366.721 where: short stacking energy: -135.912 Base-Backbone interact. energy: 0.401 local terms energy: -133.575046 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -527.633103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.633103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.174606 (E_RNA) where: Base-Base interactions energy: -366.817 where: short stacking energy: -142.450 Base-Backbone interact. energy: -0.006 local terms energy: -161.549291 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -479.790004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.790004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.501431 (E_RNA) where: Base-Base interactions energy: -345.794 where: short stacking energy: -122.983 Base-Backbone interact. energy: -1.008 local terms energy: -133.699357 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -35.787 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: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -455.524668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.524668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.998981 (E_RNA) where: Base-Base interactions energy: -320.739 where: short stacking energy: -122.115 Base-Backbone interact. energy: 0.861 local terms energy: -138.464091 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -429.540847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.540847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.800018 (E_RNA) where: Base-Base interactions energy: -314.683 where: short stacking energy: -105.753 Base-Backbone interact. energy: -0.019 local terms energy: -116.098342 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -30.153 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: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -350.844474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.844474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.688152 (E_RNA) where: Base-Base interactions energy: -250.206 where: short stacking energy: -86.423 Base-Backbone interact. energy: 1.981 local terms energy: -107.462996 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -23.769 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -409.069126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.069126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.103992 (E_RNA) where: Base-Base interactions energy: -304.882 where: short stacking energy: -109.973 Base-Backbone interact. energy: 2.343 local terms energy: -108.565503 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -27.965 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: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -542.673295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.673295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.034831 (E_RNA) where: Base-Base interactions energy: -384.918 where: short stacking energy: -146.408 Base-Backbone interact. energy: 0.997 local terms energy: -159.114518 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -48.984 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: 115 Temperature: 0.950000 Total energy: -535.792836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.792836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.957966 (E_RNA) where: Base-Base interactions energy: -383.233 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.002 local terms energy: -152.722920 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -46.739 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: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -521.862482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.862482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.174482 (E_RNA) where: Base-Base interactions energy: -364.349 where: short stacking energy: -142.163 Base-Backbone interact. energy: -0.025 local terms energy: -157.800631 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -47.446 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: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -519.777497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.777497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.098096 (E_RNA) where: Base-Base interactions energy: -366.316 where: short stacking energy: -139.113 Base-Backbone interact. energy: 0.208 local terms energy: -153.989614 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -45.312 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: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -498.761982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.761982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.769130 (E_RNA) where: Base-Base interactions energy: -365.744 where: short stacking energy: -134.645 Base-Backbone interact. energy: 2.333 local terms energy: -137.154765 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 1.007 (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: 115 Temperature: 1.150000 Total energy: -475.875755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.875755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.392777 (E_RNA) where: Base-Base interactions energy: -345.825 where: short stacking energy: -124.511 Base-Backbone interact. energy: 0.742 local terms energy: -131.309486 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -469.927582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.927582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.777132 (E_RNA) where: Base-Base interactions energy: -342.698 where: short stacking energy: -128.973 Base-Backbone interact. energy: 1.432 local terms energy: -130.511167 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -426.640539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.640539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.448384 (E_RNA) where: Base-Base interactions energy: -306.415 where: short stacking energy: -114.612 Base-Backbone interact. energy: -0.356 local terms energy: -121.677671 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -365.468379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.468379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.187569 (E_RNA) where: Base-Base interactions energy: -268.341 where: short stacking energy: -94.707 Base-Backbone interact. energy: 0.177 local terms energy: -103.024172 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -29.585 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -411.852773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.852773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.388342 (E_RNA) where: Base-Base interactions energy: -292.657 where: short stacking energy: -113.617 Base-Backbone interact. energy: -0.247 local terms energy: -121.484134 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 2.536 (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: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -549.312675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.312675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.495212 (E_RNA) where: Base-Base interactions energy: -380.488 where: short stacking energy: -152.534 Base-Backbone interact. energy: -0.584 local terms energy: -168.422432 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -50.511 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: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -531.086268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.086268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.268032 (E_RNA) where: Base-Base interactions energy: -383.476 where: short stacking energy: -150.348 Base-Backbone interact. energy: -0.015 local terms energy: -147.776739 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -47.154 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: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -545.096804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.096804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.507451 (E_RNA) where: Base-Base interactions energy: -387.116 where: short stacking energy: -154.481 Base-Backbone interact. energy: -0.167 local terms energy: -158.224331 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -515.941884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.941884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.414605 (E_RNA) where: Base-Base interactions energy: -367.090 where: short stacking energy: -145.511 Base-Backbone interact. energy: -0.007 local terms energy: -149.317624 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -45.144 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: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -477.365205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.365205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.087660 (E_RNA) where: Base-Base interactions energy: -345.619 where: short stacking energy: -130.551 Base-Backbone interact. energy: 0.803 local terms energy: -133.882222 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -478.461499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.461499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.109012 (E_RNA) where: Base-Base interactions energy: -348.441 where: short stacking energy: -133.491 Base-Backbone interact. energy: 2.507 local terms energy: -134.174430 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -472.176577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.176577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.299925 (E_RNA) where: Base-Base interactions energy: -330.059 where: short stacking energy: -123.634 Base-Backbone interact. energy: -2.148 local terms energy: -141.093010 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -428.427916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.427916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.593744 (E_RNA) where: Base-Base interactions energy: -313.721 where: short stacking energy: -110.120 Base-Backbone interact. energy: 5.977 local terms energy: -122.849817 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -30.874 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -396.284848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.284848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.773476 (E_RNA) where: Base-Base interactions energy: -274.945 where: short stacking energy: -93.182 Base-Backbone interact. energy: -1.173 local terms energy: -126.656340 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -29.065 Dist. restrs. and SS energy: 6.489 (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: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -337.426041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.426041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.769752 (E_RNA) where: Base-Base interactions energy: -245.861 where: short stacking energy: -90.907 Base-Backbone interact. energy: 0.769 local terms energy: -101.677814 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -553.377149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.377149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.512455 (E_RNA) where: Base-Base interactions energy: -386.018 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.001 local terms energy: -167.492724 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -52.003 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: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -529.012856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.012856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.203775 (E_RNA) where: Base-Base interactions energy: -370.023 where: short stacking energy: -144.982 Base-Backbone interact. energy: -0.109 local terms energy: -159.755014 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -532.765681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.765681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.260654 (E_RNA) where: Base-Base interactions energy: -371.682 where: short stacking energy: -145.309 Base-Backbone interact. energy: -0.006 local terms energy: -161.573247 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -492.429399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.429399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.058974 (E_RNA) where: Base-Base interactions energy: -350.621 where: short stacking energy: -134.052 Base-Backbone interact. energy: 0.607 local terms energy: -144.109684 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -505.572829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.572829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.848677 (E_RNA) where: Base-Base interactions energy: -369.399 where: short stacking energy: -139.738 Base-Backbone interact. energy: -0.320 local terms energy: -136.129450 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -469.829030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.829030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.969392 (E_RNA) where: Base-Base interactions energy: -343.580 where: short stacking energy: -122.827 Base-Backbone interact. energy: -0.296 local terms energy: -127.092824 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 1.140 (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: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -439.105838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.105838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.367790 (E_RNA) where: Base-Base interactions energy: -323.134 where: short stacking energy: -126.401 Base-Backbone interact. energy: 1.997 local terms energy: -122.231040 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -435.869242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.869242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.959350 (E_RNA) where: Base-Base interactions energy: -307.477 where: short stacking energy: -118.138 Base-Backbone interact. energy: -0.213 local terms energy: -131.269991 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -395.598568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.598568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.641134 (E_RNA) where: Base-Base interactions energy: -276.672 where: short stacking energy: -101.638 Base-Backbone interact. energy: -1.268 local terms energy: -121.701069 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 4.043 (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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -336.880174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.880174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.831541 (E_RNA) where: Base-Base interactions energy: -243.536 where: short stacking energy: -92.935 Base-Backbone interact. energy: -1.133 local terms energy: -98.162771 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 5.951 (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: 118 Temperature: 0.900000 Total energy: -551.644825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.644825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.207799 (E_RNA) where: Base-Base interactions energy: -391.418 where: short stacking energy: -156.675 Base-Backbone interact. energy: -0.282 local terms energy: -160.508612 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -47.176 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: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -522.030190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.030190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.205114 (E_RNA) where: Base-Base interactions energy: -374.433 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.016 local terms energy: -147.756649 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -44.487 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: 118 Temperature: 1.000000 Total energy: -518.265251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.265251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.426363 (E_RNA) where: Base-Base interactions energy: -377.118 where: short stacking energy: -144.551 Base-Backbone interact. energy: -0.575 local terms energy: -141.103086 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -486.524215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.524215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.020297 (E_RNA) where: Base-Base interactions energy: -352.324 where: short stacking energy: -130.509 Base-Backbone interact. energy: -0.885 local terms energy: -133.811275 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -35.685 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: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -509.453583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.453583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.867621 (E_RNA) where: Base-Base interactions energy: -358.746 where: short stacking energy: -136.848 Base-Backbone interact. energy: -0.006 local terms energy: -151.115383 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -49.120 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: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -468.759446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.759446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.180364 (E_RNA) where: Base-Base interactions energy: -342.051 where: short stacking energy: -127.957 Base-Backbone interact. energy: 5.091 local terms energy: -133.219957 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 1.421 (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: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -467.428504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.428504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.393677 (E_RNA) where: Base-Base interactions energy: -339.105 where: short stacking energy: -122.678 Base-Backbone interact. energy: 1.115 local terms energy: -130.901731 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -434.793813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.793813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.737687 (E_RNA) where: Base-Base interactions energy: -322.224 where: short stacking energy: -124.708 Base-Backbone interact. energy: -0.262 local terms energy: -114.289020 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -422.934899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.934899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.995068 (E_RNA) where: Base-Base interactions energy: -299.023 where: short stacking energy: -115.556 Base-Backbone interact. energy: -0.313 local terms energy: -125.658935 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -310.195886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.195886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.518838 (E_RNA) where: Base-Base interactions energy: -204.922 where: short stacking energy: -64.939 Base-Backbone interact. energy: -0.134 local terms energy: -113.277171 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -543.774697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.774697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.129117 (E_RNA) where: Base-Base interactions energy: -388.324 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.312 local terms energy: -155.493395 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -47.951 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: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -553.782072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.782072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.944326 (E_RNA) where: Base-Base interactions energy: -393.000 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.004 local terms energy: -161.296530 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -52.998 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -527.835838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.835838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.930284 (E_RNA) where: Base-Base interactions energy: -382.259 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.002 local terms energy: -145.669288 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -44.227 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -531.559682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.559682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.804023 (E_RNA) where: Base-Base interactions energy: -381.268 where: short stacking energy: -155.968 Base-Backbone interact. energy: -0.069 local terms energy: -150.466472 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -480.911547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.911547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.707406 (E_RNA) where: Base-Base interactions energy: -349.139 where: short stacking energy: -131.476 Base-Backbone interact. energy: -0.506 local terms energy: -132.160182 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -484.967690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.967690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.932493 (E_RNA) where: Base-Base interactions energy: -343.483 where: short stacking energy: -132.162 Base-Backbone interact. energy: 2.745 local terms energy: -145.195107 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -37.790 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: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -463.560096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.560096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.743480 (E_RNA) where: Base-Base interactions energy: -324.951 where: short stacking energy: -124.280 Base-Backbone interact. energy: 1.345 local terms energy: -141.142079 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -425.818987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.818987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.476789 (E_RNA) where: Base-Base interactions energy: -305.168 where: short stacking energy: -118.626 Base-Backbone interact. energy: -0.383 local terms energy: -123.925979 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 3.658 (S_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: 119 Temperature: 1.300000 Total energy: -433.149116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.149116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.341905 (E_RNA) where: Base-Base interactions energy: -309.357 where: short stacking energy: -116.492 Base-Backbone interact. energy: -0.328 local terms energy: -125.656512 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -327.729368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.729368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.801925 (E_RNA) where: Base-Base interactions energy: -245.326 where: short stacking energy: -92.498 Base-Backbone interact. energy: 1.066 local terms energy: -90.334875 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -554.707145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.707145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.045444 (E_RNA) where: Base-Base interactions energy: -394.319 where: short stacking energy: -155.014 Base-Backbone interact. energy: -0.577 local terms energy: -160.148919 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -49.172 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: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -536.622541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.622541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.282040 (E_RNA) where: Base-Base interactions energy: -378.876 where: short stacking energy: -152.549 Base-Backbone interact. energy: -0.689 local terms energy: -158.057229 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -528.321579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.321579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.570077 (E_RNA) where: Base-Base interactions energy: -379.306 where: short stacking energy: -147.113 Base-Backbone interact. energy: -0.017 local terms energy: -149.247724 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -49.168 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: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -528.840030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.840030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.613560 (E_RNA) where: Base-Base interactions energy: -373.997 where: short stacking energy: -149.715 Base-Backbone interact. energy: -0.009 local terms energy: -155.607029 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -478.144860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.144860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.690438 (E_RNA) where: Base-Base interactions energy: -341.591 where: short stacking energy: -123.489 Base-Backbone interact. energy: 1.214 local terms energy: -138.312727 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -469.414007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.414007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.191070 (E_RNA) where: Base-Base interactions energy: -338.975 where: short stacking energy: -126.350 Base-Backbone interact. energy: -0.169 local terms energy: -131.047361 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -36.246 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: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -461.946164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.946164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.362430 (E_RNA) where: Base-Base interactions energy: -327.407 where: short stacking energy: -128.134 Base-Backbone interact. energy: -0.859 local terms energy: -135.096502 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -417.342816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.342816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.646222 (E_RNA) where: Base-Base interactions energy: -299.792 where: short stacking energy: -112.336 Base-Backbone interact. energy: 3.163 local terms energy: -125.018004 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -434.016931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.016931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.193733 (E_RNA) where: Base-Base interactions energy: -309.875 where: short stacking energy: -116.101 Base-Backbone interact. energy: -0.218 local terms energy: -126.100756 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -32.292 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: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -328.130048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.130048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.089831 (E_RNA) where: Base-Base interactions energy: -227.029 where: short stacking energy: -85.421 Base-Backbone interact. energy: 4.405 local terms energy: -116.465789 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -26.020 Dist. restrs. and SS energy: 10.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -562.701682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.701682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.985530 (E_RNA) where: Base-Base interactions energy: -392.199 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.004 local terms energy: -170.782117 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -48.973 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: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -548.077713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.077713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.275537 (E_RNA) where: Base-Base interactions energy: -384.540 where: short stacking energy: -154.289 Base-Backbone interact. energy: -0.003 local terms energy: -163.731865 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -50.822 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: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -535.170993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.170993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.630202 (E_RNA) where: Base-Base interactions energy: -373.528 where: short stacking energy: -146.470 Base-Backbone interact. energy: -0.927 local terms energy: -161.175067 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -47.793 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: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -525.289734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.289734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.821004 (E_RNA) where: Base-Base interactions energy: -374.708 where: short stacking energy: -148.290 Base-Backbone interact. energy: -0.102 local terms energy: -151.627304 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -486.955783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.955783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.582341 (E_RNA) where: Base-Base interactions energy: -344.037 where: short stacking energy: -131.657 Base-Backbone interact. energy: -0.204 local terms energy: -143.341315 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -476.333862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.333862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.744947 (E_RNA) where: Base-Base interactions energy: -346.902 where: short stacking energy: -133.791 Base-Backbone interact. energy: -2.050 local terms energy: -127.793164 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -464.716845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.716845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.078455 (E_RNA) where: Base-Base interactions energy: -344.052 where: short stacking energy: -123.389 Base-Backbone interact. energy: 2.726 local terms energy: -124.486663 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -437.049932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.049932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.108564 (E_RNA) where: Base-Base interactions energy: -322.325 where: short stacking energy: -121.288 Base-Backbone interact. energy: -0.980 local terms energy: -117.803714 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -414.882955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.882955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.758041 (E_RNA) where: Base-Base interactions energy: -302.609 where: short stacking energy: -108.464 Base-Backbone interact. energy: -0.164 local terms energy: -114.984437 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -28.112 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -335.647890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.647890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.173120 (E_RNA) where: Base-Base interactions energy: -248.860 where: short stacking energy: -94.296 Base-Backbone interact. energy: -0.246 local terms energy: -99.066809 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -23.684 Dist. restrs. and SS energy: 12.525 (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: 122 Temperature: 0.900000 Total energy: -552.348942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.348942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.710553 (E_RNA) where: Base-Base interactions energy: -389.742 where: short stacking energy: -151.673 Base-Backbone interact. energy: -0.003 local terms energy: -163.152120 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -541.232237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.232237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.432889 (E_RNA) where: Base-Base interactions energy: -381.254 where: short stacking energy: -151.867 Base-Backbone interact. energy: -0.330 local terms energy: -159.849517 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -48.371 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: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -530.503603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.503603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.921944 (E_RNA) where: Base-Base interactions energy: -378.174 where: short stacking energy: -148.259 Base-Backbone interact. energy: -0.081 local terms energy: -152.667206 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -50.454 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: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -532.952766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.952766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.017355 (E_RNA) where: Base-Base interactions energy: -377.670 where: short stacking energy: -146.913 Base-Backbone interact. energy: -0.002 local terms energy: -155.345722 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -45.968 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: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -472.587027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.587027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.996203 (E_RNA) where: Base-Base interactions energy: -337.073 where: short stacking energy: -123.667 Base-Backbone interact. energy: -0.925 local terms energy: -135.998131 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -472.201276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.201276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.733646 (E_RNA) where: Base-Base interactions energy: -348.429 where: short stacking energy: -130.888 Base-Backbone interact. energy: 2.275 local terms energy: -127.181348 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -442.851979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.851979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.816607 (E_RNA) where: Base-Base interactions energy: -313.736 where: short stacking energy: -120.936 Base-Backbone interact. energy: -0.331 local terms energy: -130.749647 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -450.920284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.920284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.503474 (E_RNA) where: Base-Base interactions energy: -330.257 where: short stacking energy: -121.938 Base-Backbone interact. energy: 0.915 local terms energy: -124.623610 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 2.583 (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: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -440.038505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.038505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.952541 (E_RNA) where: Base-Base interactions energy: -332.253 where: short stacking energy: -117.704 Base-Backbone interact. energy: 0.897 local terms energy: -110.596947 where: bonds (distance) C4'-P energy: -6.771 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -310.823951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.823951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.755828 (E_RNA) where: Base-Base interactions energy: -230.588 where: short stacking energy: -82.461 Base-Backbone interact. energy: -0.313 local terms energy: -87.855318 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -14.151 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -549.840394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.840394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.928138 (E_RNA) where: Base-Base interactions energy: -385.298 where: short stacking energy: -150.408 Base-Backbone interact. energy: -0.000 local terms energy: -164.629711 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -48.888 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: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -529.081113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.081113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.352233 (E_RNA) where: Base-Base interactions energy: -380.273 where: short stacking energy: -149.466 Base-Backbone interact. energy: -0.002 local terms energy: -150.493871 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -548.298326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.298326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.724812 (E_RNA) where: Base-Base interactions energy: -378.643 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.001 local terms energy: -170.081149 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -49.456 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: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -520.285327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.285327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.551704 (E_RNA) where: Base-Base interactions energy: -377.149 where: short stacking energy: -146.752 Base-Backbone interact. energy: -0.056 local terms energy: -143.347179 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -42.915 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: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -477.234628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.234628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.009203 (E_RNA) where: Base-Base interactions energy: -336.341 where: short stacking energy: -122.986 Base-Backbone interact. energy: 0.319 local terms energy: -142.987651 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 1.775 (S_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: 123 Temperature: 1.150000 Total energy: -448.281548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.281548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.677749 (E_RNA) where: Base-Base interactions energy: -324.721 where: short stacking energy: -125.121 Base-Backbone interact. energy: -0.510 local terms energy: -124.446762 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -35.057 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: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -464.015697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.015697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.583858 (E_RNA) where: Base-Base interactions energy: -333.268 where: short stacking energy: -121.663 Base-Backbone interact. energy: -1.044 local terms energy: -130.272665 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -33.771 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: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -459.573806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.573806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.111723 (E_RNA) where: Base-Base interactions energy: -335.120 where: short stacking energy: -115.433 Base-Backbone interact. energy: -1.559 local terms energy: -123.574101 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -423.741463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.741463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.915379 (E_RNA) where: Base-Base interactions energy: -303.041 where: short stacking energy: -110.773 Base-Backbone interact. energy: -0.489 local terms energy: -121.384581 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -37.269 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: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -318.713990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.713990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.565794 (E_RNA) where: Base-Base interactions energy: -221.835 where: short stacking energy: -80.078 Base-Backbone interact. energy: -0.017 local terms energy: -101.714266 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -20.238 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -543.743130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.743130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.053148 (E_RNA) where: Base-Base interactions energy: -383.308 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.004 local terms energy: -161.345106 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.310 (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: 124 Temperature: 0.950000 Total energy: -545.545506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.545506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.655458 (E_RNA) where: Base-Base interactions energy: -384.855 where: short stacking energy: -151.659 Base-Backbone interact. energy: -0.002 local terms energy: -160.950787 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -529.205557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.205557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.453872 (E_RNA) where: Base-Base interactions energy: -378.162 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.010 local terms energy: -151.282030 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -48.808 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: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -528.176469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.176469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.800329 (E_RNA) where: Base-Base interactions energy: -374.312 where: short stacking energy: -151.007 Base-Backbone interact. energy: -0.345 local terms energy: -154.143101 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -48.955 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: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -489.515793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.515793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.163799 (E_RNA) where: Base-Base interactions energy: -349.473 where: short stacking energy: -132.279 Base-Backbone interact. energy: -1.222 local terms energy: -139.468659 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -458.371435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.371435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.156296 (E_RNA) where: Base-Base interactions energy: -337.556 where: short stacking energy: -127.924 Base-Backbone interact. energy: 0.334 local terms energy: -121.935041 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -32.402 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: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -451.321680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.321680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.834710 (E_RNA) where: Base-Base interactions energy: -328.867 where: short stacking energy: -122.704 Base-Backbone interact. energy: -0.133 local terms energy: -123.835588 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -35.190 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: 124 Temperature: 1.250000 Total energy: -447.079666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.079666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.279407 (E_RNA) where: Base-Base interactions energy: -337.922 where: short stacking energy: -115.196 Base-Backbone interact. energy: 0.838 local terms energy: -112.248855 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -435.182829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.182829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.498339 (E_RNA) where: Base-Base interactions energy: -312.958 where: short stacking energy: -123.485 Base-Backbone interact. energy: 1.078 local terms energy: -124.618274 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -345.031407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.031407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.051653 (E_RNA) where: Base-Base interactions energy: -254.738 where: short stacking energy: -95.406 Base-Backbone interact. energy: 0.606 local terms energy: -97.918866 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: 7.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -544.674894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.674894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.737222 (E_RNA) where: Base-Base interactions energy: -386.938 where: short stacking energy: -148.924 Base-Backbone interact. energy: -0.024 local terms energy: -158.509087 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -538.522267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.522267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.636718 (E_RNA) where: Base-Base interactions energy: -375.646 where: short stacking energy: -144.488 Base-Backbone interact. energy: 0.168 local terms energy: -165.408056 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.114 (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: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -544.386579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.386579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.483237 (E_RNA) where: Base-Base interactions energy: -383.480 where: short stacking energy: -148.907 Base-Backbone interact. energy: -0.000 local terms energy: -161.002728 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -46.295 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: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -514.522728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.522728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.787143 (E_RNA) where: Base-Base interactions energy: -370.169 where: short stacking energy: -145.596 Base-Backbone interact. energy: -0.019 local terms energy: -144.599108 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -492.223720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.223720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.999496 (E_RNA) where: Base-Base interactions energy: -349.440 where: short stacking energy: -125.797 Base-Backbone interact. energy: -1.497 local terms energy: -142.062358 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -38.630 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: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -462.824833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.824833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.812225 (E_RNA) where: Base-Base interactions energy: -333.088 where: short stacking energy: -121.865 Base-Backbone interact. energy: 0.091 local terms energy: -130.815313 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -456.258765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.258765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.988316 (E_RNA) where: Base-Base interactions energy: -324.619 where: short stacking energy: -125.142 Base-Backbone interact. energy: -0.224 local terms energy: -133.145280 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -34.532 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: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -441.363760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.363760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.835851 (E_RNA) where: Base-Base interactions energy: -311.689 where: short stacking energy: -114.394 Base-Backbone interact. energy: -0.686 local terms energy: -132.460936 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -434.549091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.549091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.738377 (E_RNA) where: Base-Base interactions energy: -310.147 where: short stacking energy: -119.990 Base-Backbone interact. energy: -0.780 local terms energy: -124.811226 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -398.625837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.625837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.758136 (E_RNA) where: Base-Base interactions energy: -282.178 where: short stacking energy: -101.939 Base-Backbone interact. energy: -0.183 local terms energy: -119.397440 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -551.705441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.705441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.994450 (E_RNA) where: Base-Base interactions energy: -387.174 where: short stacking energy: -153.788 Base-Backbone interact. energy: -0.073 local terms energy: -164.747285 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -48.972 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: 126 Temperature: 0.950000 Total energy: -547.544340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.544340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.704509 (E_RNA) where: Base-Base interactions energy: -389.406 where: short stacking energy: -155.329 Base-Backbone interact. energy: 0.334 local terms energy: -158.632376 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -50.894 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: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -536.200247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.200247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.726795 (E_RNA) where: Base-Base interactions energy: -384.320 where: short stacking energy: -151.371 Base-Backbone interact. energy: -0.001 local terms energy: -152.405315 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -530.439084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.439084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.943557 (E_RNA) where: Base-Base interactions energy: -373.910 where: short stacking energy: -146.440 Base-Backbone interact. energy: 0.279 local terms energy: -157.312430 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -488.711106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.711106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.704258 (E_RNA) where: Base-Base interactions energy: -354.461 where: short stacking energy: -129.970 Base-Backbone interact. energy: 0.650 local terms energy: -135.893294 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -39.140 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: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -460.582225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.582225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.936658 (E_RNA) where: Base-Base interactions energy: -330.437 where: short stacking energy: -124.329 Base-Backbone interact. energy: -0.720 local terms energy: -133.779664 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -451.533499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.533499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.515157 (E_RNA) where: Base-Base interactions energy: -328.595 where: short stacking energy: -122.838 Base-Backbone interact. energy: 0.705 local terms energy: -125.625686 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -429.022837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.022837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.854287 (E_RNA) where: Base-Base interactions energy: -301.754 where: short stacking energy: -110.707 Base-Backbone interact. energy: 3.159 local terms energy: -132.259298 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -450.640556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.640556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.682284 (E_RNA) where: Base-Base interactions energy: -331.699 where: short stacking energy: -122.398 Base-Backbone interact. energy: -0.048 local terms energy: -120.050990 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -380.455086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.455086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.941669 (E_RNA) where: Base-Base interactions energy: -271.542 where: short stacking energy: -100.733 Base-Backbone interact. energy: -1.798 local terms energy: -111.601462 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 4.487 (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: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -550.156285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.156285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.295475 (E_RNA) where: Base-Base interactions energy: -390.486 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.012 local terms energy: -160.160533 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.139 (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: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -543.677191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.677191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.141078 (E_RNA) where: Base-Base interactions energy: -379.266 where: short stacking energy: -153.965 Base-Backbone interact. energy: -0.002 local terms energy: -164.872986 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -529.545443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.545443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.673809 (E_RNA) where: Base-Base interactions energy: -371.887 where: short stacking energy: -141.574 Base-Backbone interact. energy: -0.111 local terms energy: -159.512729 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -531.032757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.032757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.191649 (E_RNA) where: Base-Base interactions energy: -382.008 where: short stacking energy: -151.132 Base-Backbone interact. energy: -0.002 local terms energy: -149.181827 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -50.190 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: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -490.100760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.100760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.200419 (E_RNA) where: Base-Base interactions energy: -342.319 where: short stacking energy: -132.310 Base-Backbone interact. energy: -0.492 local terms energy: -149.546509 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -469.802267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.802267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.757423 (E_RNA) where: Base-Base interactions energy: -339.610 where: short stacking energy: -130.845 Base-Backbone interact. energy: 0.805 local terms energy: -137.952449 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 6.955 (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: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -459.033041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.033041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.984202 (E_RNA) where: Base-Base interactions energy: -331.739 where: short stacking energy: -119.078 Base-Backbone interact. energy: 2.366 local terms energy: -130.611228 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -33.719 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: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -449.198268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.198268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.329352 (E_RNA) where: Base-Base interactions energy: -319.711 where: short stacking energy: -121.591 Base-Backbone interact. energy: -0.035 local terms energy: -131.583366 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -419.801388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.801388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.391137 (E_RNA) where: Base-Base interactions energy: -283.017 where: short stacking energy: -99.119 Base-Backbone interact. energy: -0.895 local terms energy: -138.479576 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -34.373 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: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -380.503473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.503473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.499119 (E_RNA) where: Base-Base interactions energy: -275.384 where: short stacking energy: -99.423 Base-Backbone interact. energy: 1.026 local terms energy: -108.141135 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -27.126 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -556.297476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.297476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.425155 (E_RNA) where: Base-Base interactions energy: -392.913 where: short stacking energy: -156.709 Base-Backbone interact. energy: -0.006 local terms energy: -163.506802 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -46.588 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: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -543.718234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.718234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.211955 (E_RNA) where: Base-Base interactions energy: -377.730 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.001 local terms energy: -167.110640 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -530.917454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.917454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.220042 (E_RNA) where: Base-Base interactions energy: -386.478 where: short stacking energy: -154.622 Base-Backbone interact. energy: 1.076 local terms energy: -145.817896 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -48.064 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: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -534.689546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.689546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.892553 (E_RNA) where: Base-Base interactions energy: -377.024 where: short stacking energy: -146.431 Base-Backbone interact. energy: 0.396 local terms energy: -158.264383 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -491.118258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.118258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.812881 (E_RNA) where: Base-Base interactions energy: -355.529 where: short stacking energy: -133.516 Base-Backbone interact. energy: 1.377 local terms energy: -137.659989 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -36.769 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: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -461.067663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.067663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.664781 (E_RNA) where: Base-Base interactions energy: -319.281 where: short stacking energy: -115.725 Base-Backbone interact. energy: 0.428 local terms energy: -142.811365 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -475.802076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.802076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.234770 (E_RNA) where: Base-Base interactions energy: -337.481 where: short stacking energy: -124.552 Base-Backbone interact. energy: -1.147 local terms energy: -138.606894 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -38.601 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: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -463.881374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.881374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.407275 (E_RNA) where: Base-Base interactions energy: -345.865 where: short stacking energy: -127.616 Base-Backbone interact. energy: 3.804 local terms energy: -122.346558 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -33.428 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: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -421.462555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.462555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.400574 (E_RNA) where: Base-Base interactions energy: -298.883 where: short stacking energy: -108.550 Base-Backbone interact. energy: -0.280 local terms energy: -124.237299 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 1.938 (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: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -366.365884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.365884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.583969 (E_RNA) where: Base-Base interactions energy: -263.775 where: short stacking energy: -93.526 Base-Backbone interact. energy: 2.444 local terms energy: -110.253195 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 5.218 (S_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: 129 Temperature: 0.900000 Total energy: -547.684846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.684846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.822666 (E_RNA) where: Base-Base interactions energy: -392.728 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.003 local terms energy: -155.092059 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -50.734 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: 129 Temperature: 0.950000 Total energy: -542.789252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.789252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.961387 (E_RNA) where: Base-Base interactions energy: -385.645 where: short stacking energy: -155.825 Base-Backbone interact. energy: -0.009 local terms energy: -157.307225 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -48.183 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: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -532.328101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.328101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.641635 (E_RNA) where: Base-Base interactions energy: -376.393 where: short stacking energy: -143.369 Base-Backbone interact. energy: 0.763 local terms energy: -157.012361 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -531.544166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.544166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.820403 (E_RNA) where: Base-Base interactions energy: -368.255 where: short stacking energy: -145.746 Base-Backbone interact. energy: -0.007 local terms energy: -163.558441 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -48.517 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: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -495.242729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.242729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.863182 (E_RNA) where: Base-Base interactions energy: -352.068 where: short stacking energy: -134.832 Base-Backbone interact. energy: 1.674 local terms energy: -146.469890 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -448.575674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.575674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.374114 (E_RNA) where: Base-Base interactions energy: -319.693 where: short stacking energy: -122.161 Base-Backbone interact. energy: 3.614 local terms energy: -137.547718 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -473.866189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.866189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.761526 (E_RNA) where: Base-Base interactions energy: -350.609 where: short stacking energy: -130.645 Base-Backbone interact. energy: -0.080 local terms energy: -124.072833 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -37.805 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: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -438.506620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.506620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.854407 (E_RNA) where: Base-Base interactions energy: -316.596 where: short stacking energy: -124.928 Base-Backbone interact. energy: -0.085 local terms energy: -125.173219 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -32.848 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: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -433.797107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.797107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.088461 (E_RNA) where: Base-Base interactions energy: -308.712 where: short stacking energy: -116.090 Base-Backbone interact. energy: -0.754 local terms energy: -126.622690 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -349.994000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.994000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.067950 (E_RNA) where: Base-Base interactions energy: -248.944 where: short stacking energy: -89.530 Base-Backbone interact. energy: -0.689 local terms energy: -112.247940 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 10.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -552.210254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.210254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.313644 (E_RNA) where: Base-Base interactions energy: -392.779 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.003 local terms energy: -159.532033 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -49.290 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: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -539.552468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.552468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.844025 (E_RNA) where: Base-Base interactions energy: -390.138 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.089 local terms energy: -149.617253 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -542.740902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.740902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.944165 (E_RNA) where: Base-Base interactions energy: -381.756 where: short stacking energy: -149.137 Base-Backbone interact. energy: -0.007 local terms energy: -162.427165 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -521.710804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.710804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.864476 (E_RNA) where: Base-Base interactions energy: -371.884 where: short stacking energy: -138.067 Base-Backbone interact. energy: -0.001 local terms energy: -149.979793 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -47.281 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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -465.941767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.941767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.667549 (E_RNA) where: Base-Base interactions energy: -333.423 where: short stacking energy: -118.399 Base-Backbone interact. energy: -2.087 local terms energy: -131.190523 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 0.726 (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: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -475.984594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.984594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.316886 (E_RNA) where: Base-Base interactions energy: -339.687 where: short stacking energy: -127.795 Base-Backbone interact. energy: 0.933 local terms energy: -138.562929 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -36.447 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: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -434.543042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.543042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.469956 (E_RNA) where: Base-Base interactions energy: -308.489 where: short stacking energy: -111.236 Base-Backbone interact. energy: 0.121 local terms energy: -131.102270 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -456.869653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.869653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.837533 (E_RNA) where: Base-Base interactions energy: -344.321 where: short stacking energy: -127.391 Base-Backbone interact. energy: 2.851 local terms energy: -116.367460 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -437.357302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.357302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.940722 (E_RNA) where: Base-Base interactions energy: -317.625 where: short stacking energy: -109.675 Base-Backbone interact. energy: -0.924 local terms energy: -119.391001 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -323.924209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.924209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.502425 (E_RNA) where: Base-Base interactions energy: -243.174 where: short stacking energy: -79.714 Base-Backbone interact. energy: -0.232 local terms energy: -85.095560 where: bonds (distance) C4'-P energy: -8.861 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -559.685765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.685765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.998087 (E_RNA) where: Base-Base interactions energy: -383.295 where: short stacking energy: -151.881 Base-Backbone interact. energy: -0.003 local terms energy: -176.700146 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -50.808 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: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -543.865973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.865973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.131770 (E_RNA) where: Base-Base interactions energy: -392.124 where: short stacking energy: -152.581 Base-Backbone interact. energy: -0.001 local terms energy: -152.256813 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.266 (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: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -535.163431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.163431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.466216 (E_RNA) where: Base-Base interactions energy: -379.544 where: short stacking energy: -150.635 Base-Backbone interact. energy: -0.009 local terms energy: -158.104679 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -532.306231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.306231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.610419 (E_RNA) where: Base-Base interactions energy: -381.651 where: short stacking energy: -155.980 Base-Backbone interact. energy: 0.187 local terms energy: -151.146325 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -472.518831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.518831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.233973 (E_RNA) where: Base-Base interactions energy: -347.190 where: short stacking energy: -129.258 Base-Backbone interact. energy: -0.566 local terms energy: -125.478329 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -448.507480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.507480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.336254 (E_RNA) where: Base-Base interactions energy: -315.442 where: short stacking energy: -120.291 Base-Backbone interact. energy: 0.432 local terms energy: -135.882644 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 1.829 (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: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -468.558278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.558278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.879526 (E_RNA) where: Base-Base interactions energy: -335.713 where: short stacking energy: -122.292 Base-Backbone interact. energy: -0.725 local terms energy: -133.441825 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -445.270950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.270950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.167239 (E_RNA) where: Base-Base interactions energy: -311.666 where: short stacking energy: -114.690 Base-Backbone interact. energy: 3.892 local terms energy: -139.392465 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -33.078 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: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -433.032895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.032895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.180645 (E_RNA) where: Base-Base interactions energy: -317.291 where: short stacking energy: -117.297 Base-Backbone interact. energy: -1.179 local terms energy: -117.711483 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 3.148 (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: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -316.862408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.862408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.581799 (E_RNA) where: Base-Base interactions energy: -235.809 where: short stacking energy: -78.710 Base-Backbone interact. energy: 2.942 local terms energy: -89.714805 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -540.334655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.334655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.610276 (E_RNA) where: Base-Base interactions energy: -389.196 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.489 local terms energy: -150.924724 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -549.954911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.954911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.050298 (E_RNA) where: Base-Base interactions energy: -393.391 where: short stacking energy: -157.602 Base-Backbone interact. energy: -0.351 local terms energy: -156.308601 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -537.759584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.759584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.009838 (E_RNA) where: Base-Base interactions energy: -378.842 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.021 local terms energy: -159.987627 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -527.511807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.511807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.756632 (E_RNA) where: Base-Base interactions energy: -375.695 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.301 local terms energy: -151.761035 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -44.597 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: 132 Temperature: 1.100000 Total energy: -480.160088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.160088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.385957 (E_RNA) where: Base-Base interactions energy: -344.022 where: short stacking energy: -127.889 Base-Backbone interact. energy: 1.687 local terms energy: -139.051414 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 1.226 (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: 132 Temperature: 1.150000 Total energy: -434.969448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.969448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.186012 (E_RNA) where: Base-Base interactions energy: -305.581 where: short stacking energy: -115.647 Base-Backbone interact. energy: -0.067 local terms energy: -132.606098 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -446.462521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.462521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.568011 (E_RNA) where: Base-Base interactions energy: -337.568 where: short stacking energy: -125.855 Base-Backbone interact. energy: -1.162 local terms energy: -108.837039 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 1.105 (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: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -436.257518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.257518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.749045 (E_RNA) where: Base-Base interactions energy: -313.814 where: short stacking energy: -118.456 Base-Backbone interact. energy: 1.503 local terms energy: -128.438016 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -438.794073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.794073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.638585 (E_RNA) where: Base-Base interactions energy: -317.500 where: short stacking energy: -121.061 Base-Backbone interact. energy: -2.069 local terms energy: -125.069461 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 5.845 (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: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -314.075304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.075304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.373433 (E_RNA) where: Base-Base interactions energy: -214.249 where: short stacking energy: -79.464 Base-Backbone interact. energy: -0.199 local terms energy: -110.924607 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 11.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -548.774553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.774553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.873668 (E_RNA) where: Base-Base interactions energy: -390.659 where: short stacking energy: -153.989 Base-Backbone interact. energy: -0.290 local terms energy: -157.924536 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -45.122 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: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -543.765385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.765385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.135059 (E_RNA) where: Base-Base interactions energy: -386.614 where: short stacking energy: -150.748 Base-Backbone interact. energy: -0.018 local terms energy: -157.502603 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -50.581 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: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -531.773894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.773894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.845510 (E_RNA) where: Base-Base interactions energy: -377.967 where: short stacking energy: -147.355 Base-Backbone interact. energy: -0.006 local terms energy: -153.872780 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -532.062547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.062547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.356424 (E_RNA) where: Base-Base interactions energy: -375.896 where: short stacking energy: -145.852 Base-Backbone interact. energy: -0.001 local terms energy: -157.700090 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.294 (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: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -457.423485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.423485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.367484 (E_RNA) where: Base-Base interactions energy: -327.072 where: short stacking energy: -119.267 Base-Backbone interact. energy: 0.364 local terms energy: -131.659640 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -27.472 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: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -470.642428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.642428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.054487 (E_RNA) where: Base-Base interactions energy: -338.898 where: short stacking energy: -128.041 Base-Backbone interact. energy: -0.114 local terms energy: -132.042701 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -35.664 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: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -441.132422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.132422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.967794 (E_RNA) where: Base-Base interactions energy: -310.015 where: short stacking energy: -124.789 Base-Backbone interact. energy: 0.837 local terms energy: -136.790190 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -447.415989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.415989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.372599 (E_RNA) where: Base-Base interactions energy: -328.445 where: short stacking energy: -121.864 Base-Backbone interact. energy: 0.826 local terms energy: -120.754351 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -31.805 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: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -438.330373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.330373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.855647 (E_RNA) where: Base-Base interactions energy: -316.022 where: short stacking energy: -111.026 Base-Backbone interact. energy: -0.811 local terms energy: -126.022027 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -325.509727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.509727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.935753 (E_RNA) where: Base-Base interactions energy: -235.635 where: short stacking energy: -89.413 Base-Backbone interact. energy: -0.326 local terms energy: -102.975032 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 13.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -543.394702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.394702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.697957 (E_RNA) where: Base-Base interactions energy: -380.739 where: short stacking energy: -146.686 Base-Backbone interact. energy: -0.002 local terms energy: -162.956132 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -49.129 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: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -536.066575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.066575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.137355 (E_RNA) where: Base-Base interactions energy: -379.616 where: short stacking energy: -146.042 Base-Backbone interact. energy: -0.082 local terms energy: -156.439651 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -45.910 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: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -539.918126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.918126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.226744 (E_RNA) where: Base-Base interactions energy: -380.539 where: short stacking energy: -151.477 Base-Backbone interact. energy: -0.013 local terms energy: -159.674629 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -51.008 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: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -533.034251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.034251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.320028 (E_RNA) where: Base-Base interactions energy: -378.633 where: short stacking energy: -148.139 Base-Backbone interact. energy: -0.002 local terms energy: -154.685910 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -48.029 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: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -471.169196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.169196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.010804 (E_RNA) where: Base-Base interactions energy: -332.926 where: short stacking energy: -123.241 Base-Backbone interact. energy: -1.350 local terms energy: -140.735582 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -481.590277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.590277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.059515 (E_RNA) where: Base-Base interactions energy: -344.300 where: short stacking energy: -130.918 Base-Backbone interact. energy: -1.017 local terms energy: -137.742182 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -34.368 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: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -473.043888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.043888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.665512 (E_RNA) where: Base-Base interactions energy: -351.369 where: short stacking energy: -136.239 Base-Backbone interact. energy: 2.104 local terms energy: -124.400325 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -432.607044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.607044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.644722 (E_RNA) where: Base-Base interactions energy: -311.876 where: short stacking energy: -122.464 Base-Backbone interact. energy: 4.479 local terms energy: -127.247107 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -439.171796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.171796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.669539 (E_RNA) where: Base-Base interactions energy: -323.537 where: short stacking energy: -123.091 Base-Backbone interact. energy: -0.227 local terms energy: -115.904980 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -32.174 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -325.822485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.822485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.602868 (E_RNA) where: Base-Base interactions energy: -239.581 where: short stacking energy: -81.568 Base-Backbone interact. energy: -0.858 local terms energy: -96.164130 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 10.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -545.862851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.862851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.000001 (E_RNA) where: Base-Base interactions energy: -377.722 where: short stacking energy: -150.404 Base-Backbone interact. energy: -0.370 local terms energy: -167.908711 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.106 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: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -543.487521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.487521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.571478 (E_RNA) where: Base-Base interactions energy: -386.239 where: short stacking energy: -145.788 Base-Backbone interact. energy: -0.036 local terms energy: -157.296775 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -44.196 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: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -536.293877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.293877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.893497 (E_RNA) where: Base-Base interactions energy: -382.538 where: short stacking energy: -152.825 Base-Backbone interact. energy: -0.002 local terms energy: -154.774549 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.600 (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: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -527.862349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.862349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.150488 (E_RNA) where: Base-Base interactions energy: -371.645 where: short stacking energy: -139.867 Base-Backbone interact. energy: -0.007 local terms energy: -156.497823 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -492.233546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.233546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.465462 (E_RNA) where: Base-Base interactions energy: -365.110 where: short stacking energy: -136.522 Base-Backbone interact. energy: 1.887 local terms energy: -129.242152 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -477.176185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.176185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.757672 (E_RNA) where: Base-Base interactions energy: -345.451 where: short stacking energy: -122.981 Base-Backbone interact. energy: -1.133 local terms energy: -131.172961 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -36.004 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: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -467.231161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.231161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.751166 (E_RNA) where: Base-Base interactions energy: -331.016 where: short stacking energy: -122.935 Base-Backbone interact. energy: -1.145 local terms energy: -136.590307 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -458.807611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.807611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.841124 (E_RNA) where: Base-Base interactions energy: -332.101 where: short stacking energy: -116.870 Base-Backbone interact. energy: 0.285 local terms energy: -128.024843 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -413.536622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.536622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.499508 (E_RNA) where: Base-Base interactions energy: -291.691 where: short stacking energy: -110.469 Base-Backbone interact. energy: -0.270 local terms energy: -127.538132 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -31.523 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -336.301520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.301520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.030197 (E_RNA) where: Base-Base interactions energy: -246.686 where: short stacking energy: -79.604 Base-Backbone interact. energy: 2.070 local terms energy: -109.414499 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 17.729 (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: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -556.093988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.093988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.295366 (E_RNA) where: Base-Base interactions energy: -390.951 where: short stacking energy: -150.811 Base-Backbone interact. energy: -0.000 local terms energy: -165.412480 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -546.068812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.068812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.207907 (E_RNA) where: Base-Base interactions energy: -387.498 where: short stacking energy: -153.430 Base-Backbone interact. energy: -0.006 local terms energy: -158.703475 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -51.055 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: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -542.263156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.263156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.535143 (E_RNA) where: Base-Base interactions energy: -381.938 where: short stacking energy: -149.745 Base-Backbone interact. energy: -0.001 local terms energy: -160.596654 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.794 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: 136 Temperature: 1.050000 Total energy: -532.842950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.842950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.117969 (E_RNA) where: Base-Base interactions energy: -380.648 where: short stacking energy: -146.448 Base-Backbone interact. energy: -0.251 local terms energy: -152.816840 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -487.439819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.439819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.076721 (E_RNA) where: Base-Base interactions energy: -348.325 where: short stacking energy: -119.700 Base-Backbone interact. energy: 1.534 local terms energy: -141.286170 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -459.260884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.260884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.935800 (E_RNA) where: Base-Base interactions energy: -328.703 where: short stacking energy: -117.624 Base-Backbone interact. energy: -0.380 local terms energy: -131.852770 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -453.008066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.008066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.986618 (E_RNA) where: Base-Base interactions energy: -320.147 where: short stacking energy: -122.873 Base-Backbone interact. energy: 0.063 local terms energy: -136.999522 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -440.501582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.501582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.680076 (E_RNA) where: Base-Base interactions energy: -326.138 where: short stacking energy: -118.226 Base-Backbone interact. energy: -0.198 local terms energy: -117.344041 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -31.974 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -417.195577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.195577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.555541 (E_RNA) where: Base-Base interactions energy: -288.371 where: short stacking energy: -107.129 Base-Backbone interact. energy: 1.122 local terms energy: -133.306739 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -298.359542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.359542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.680383 (E_RNA) where: Base-Base interactions energy: -211.627 where: short stacking energy: -83.961 Base-Backbone interact. energy: 1.184 local terms energy: -97.237409 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 9.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -561.140446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.140446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.561846 (E_RNA) where: Base-Base interactions energy: -394.711 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.002 local terms energy: -166.848533 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -549.920968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.920968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.317702 (E_RNA) where: Base-Base interactions energy: -390.111 where: short stacking energy: -155.642 Base-Backbone interact. energy: -0.062 local terms energy: -160.145420 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -47.956 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: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -534.511597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.511597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.671542 (E_RNA) where: Base-Base interactions energy: -380.370 where: short stacking energy: -153.819 Base-Backbone interact. energy: 0.610 local terms energy: -154.911444 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -45.725 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: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -525.802672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.802672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.469651 (E_RNA) where: Base-Base interactions energy: -373.488 where: short stacking energy: -153.870 Base-Backbone interact. energy: -0.284 local terms energy: -152.697968 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -51.613 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: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -483.769152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.769152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.546682 (E_RNA) where: Base-Base interactions energy: -348.286 where: short stacking energy: -128.342 Base-Backbone interact. energy: -1.452 local terms energy: -135.809127 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -447.206989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.206989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.882541 (E_RNA) where: Base-Base interactions energy: -324.873 where: short stacking energy: -125.482 Base-Backbone interact. energy: 1.303 local terms energy: -125.312541 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -450.214912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.214912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.091517 (E_RNA) where: Base-Base interactions energy: -328.690 where: short stacking energy: -120.232 Base-Backbone interact. energy: 0.001 local terms energy: -123.403355 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -422.383023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.383023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.435265 (E_RNA) where: Base-Base interactions energy: -304.137 where: short stacking energy: -115.407 Base-Backbone interact. energy: 0.024 local terms energy: -120.321779 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -29.390 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -436.289747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.289747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.215706 (E_RNA) where: Base-Base interactions energy: -317.301 where: short stacking energy: -114.328 Base-Backbone interact. energy: 4.920 local terms energy: -125.834769 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 1.926 (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: 137 Temperature: 1.350000 Total energy: -353.763920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.763920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.746350 (E_RNA) where: Base-Base interactions energy: -262.700 where: short stacking energy: -88.730 Base-Backbone interact. energy: 1.215 local terms energy: -96.261734 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -3.945 tors. eta vs tors. theta energy: -27.524 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: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -551.793298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.793298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.929284 (E_RNA) where: Base-Base interactions energy: -391.593 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.126 local terms energy: -160.210239 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -549.656298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.656298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.088838 (E_RNA) where: Base-Base interactions energy: -382.735 where: short stacking energy: -150.345 Base-Backbone interact. energy: -0.004 local terms energy: -167.349709 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -51.248 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: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -535.233277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.233277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.601450 (E_RNA) where: Base-Base interactions energy: -374.808 where: short stacking energy: -150.602 Base-Backbone interact. energy: 0.836 local terms energy: -162.061410 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -532.910174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.910174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.376016 (E_RNA) where: Base-Base interactions energy: -374.561 where: short stacking energy: -149.902 Base-Backbone interact. energy: -0.022 local terms energy: -158.793173 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -46.343 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: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -494.290985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.290985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.131978 (E_RNA) where: Base-Base interactions energy: -346.621 where: short stacking energy: -130.396 Base-Backbone interact. energy: -0.583 local terms energy: -147.964569 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 0.841 (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: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -439.638788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.638788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.811247 (E_RNA) where: Base-Base interactions energy: -317.627 where: short stacking energy: -114.270 Base-Backbone interact. energy: -1.515 local terms energy: -121.669535 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -31.666 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: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -433.393950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.393950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.367942 (E_RNA) where: Base-Base interactions energy: -319.027 where: short stacking energy: -123.283 Base-Backbone interact. energy: 3.933 local terms energy: -119.274430 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -430.377696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.377696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.106173 (E_RNA) where: Base-Base interactions energy: -318.225 where: short stacking energy: -114.028 Base-Backbone interact. energy: 2.498 local terms energy: -121.379940 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -438.259042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.259042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.054964 (E_RNA) where: Base-Base interactions energy: -314.035 where: short stacking energy: -116.114 Base-Backbone interact. energy: 0.584 local terms energy: -127.603549 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -350.797678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.797678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.671868 (E_RNA) where: Base-Base interactions energy: -259.172 where: short stacking energy: -93.259 Base-Backbone interact. energy: 4.813 local terms energy: -102.313118 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -549.093517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.093517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.431441 (E_RNA) where: Base-Base interactions energy: -378.601 where: short stacking energy: -151.710 Base-Backbone interact. energy: -0.651 local terms energy: -170.178947 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -51.463 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: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -543.052700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.052700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.305423 (E_RNA) where: Base-Base interactions energy: -377.978 where: short stacking energy: -146.858 Base-Backbone interact. energy: -0.003 local terms energy: -165.324292 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -538.907219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.907219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.200693 (E_RNA) where: Base-Base interactions energy: -377.507 where: short stacking energy: -143.485 Base-Backbone interact. energy: 0.107 local terms energy: -161.801201 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -47.923 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: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -525.145582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.145582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.314998 (E_RNA) where: Base-Base interactions energy: -370.703 where: short stacking energy: -145.057 Base-Backbone interact. energy: -0.437 local terms energy: -154.174752 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -500.430402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.430402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.120262 (E_RNA) where: Base-Base interactions energy: -350.847 where: short stacking energy: -130.281 Base-Backbone interact. energy: -0.484 local terms energy: -149.789893 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -36.176 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: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -465.270095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.270095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.593559 (E_RNA) where: Base-Base interactions energy: -333.346 where: short stacking energy: -123.808 Base-Backbone interact. energy: 3.951 local terms energy: -138.198204 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -441.888289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.888289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.380881 (E_RNA) where: Base-Base interactions energy: -329.892 where: short stacking energy: -123.208 Base-Backbone interact. energy: 1.389 local terms energy: -113.877279 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -28.890 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: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -437.846553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.846553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.491823 (E_RNA) where: Base-Base interactions energy: -322.451 where: short stacking energy: -124.867 Base-Backbone interact. energy: 1.268 local terms energy: -119.308534 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -431.994851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.994851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.378456 (E_RNA) where: Base-Base interactions energy: -309.713 where: short stacking energy: -115.821 Base-Backbone interact. energy: -0.891 local terms energy: -124.773824 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -318.835321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.835321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.212078 (E_RNA) where: Base-Base interactions energy: -235.317 where: short stacking energy: -76.713 Base-Backbone interact. energy: 5.523 local terms energy: -95.418410 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 6.377 (S_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: -547.774638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.774638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.948915 (E_RNA) where: Base-Base interactions energy: -390.359 where: short stacking energy: -156.976 Base-Backbone interact. energy: -0.001 local terms energy: -157.588854 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -48.530 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: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -548.713622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.713622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.826547 (E_RNA) where: Base-Base interactions energy: -386.877 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.052 local terms energy: -161.921798 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -539.444202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.444202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.016180 (E_RNA) where: Base-Base interactions energy: -377.335 where: short stacking energy: -146.467 Base-Backbone interact. energy: -0.001 local terms energy: -162.806505 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -525.279871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.279871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.919893 (E_RNA) where: Base-Base interactions energy: -374.609 where: short stacking energy: -152.285 Base-Backbone interact. energy: -0.003 local terms energy: -151.308272 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -46.897 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: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -481.075172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.075172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.994136 (E_RNA) where: Base-Base interactions energy: -348.451 where: short stacking energy: -128.653 Base-Backbone interact. energy: 2.964 local terms energy: -136.506697 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -474.042085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.042085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.205724 (E_RNA) where: Base-Base interactions energy: -339.721 where: short stacking energy: -127.799 Base-Backbone interact. energy: 2.407 local terms energy: -141.203052 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -460.382669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.382669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.142528 (E_RNA) where: Base-Base interactions energy: -325.681 where: short stacking energy: -116.642 Base-Backbone interact. energy: -3.030 local terms energy: -136.432046 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 4.760 (S_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: 140 Temperature: 1.250000 Total energy: -432.871002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.871002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.804538 (E_RNA) where: Base-Base interactions energy: -306.222 where: short stacking energy: -118.695 Base-Backbone interact. energy: 2.413 local terms energy: -130.995110 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -30.573 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: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -437.625444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.625444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.737028 (E_RNA) where: Base-Base interactions energy: -320.413 where: short stacking energy: -127.032 Base-Backbone interact. energy: -0.920 local terms energy: -121.403845 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -345.360885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.360885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.880932 (E_RNA) where: Base-Base interactions energy: -251.587 where: short stacking energy: -86.030 Base-Backbone interact. energy: 1.298 local terms energy: -97.592116 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -19.117 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: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -543.127091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.127091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.501189 (E_RNA) where: Base-Base interactions energy: -377.221 where: short stacking energy: -146.638 Base-Backbone interact. energy: -0.001 local terms energy: -166.279393 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -49.408 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: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -543.296651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.296651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.829503 (E_RNA) where: Base-Base interactions energy: -378.168 where: short stacking energy: -152.650 Base-Backbone interact. energy: -0.015 local terms energy: -165.799244 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -530.170885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.170885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.818126 (E_RNA) where: Base-Base interactions energy: -372.830 where: short stacking energy: -149.042 Base-Backbone interact. energy: -0.002 local terms energy: -157.986032 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -48.067 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: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -527.229492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.229492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.398021 (E_RNA) where: Base-Base interactions energy: -381.413 where: short stacking energy: -147.234 Base-Backbone interact. energy: -0.211 local terms energy: -146.410534 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -486.020076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.020076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.969621 (E_RNA) where: Base-Base interactions energy: -346.327 where: short stacking energy: -130.595 Base-Backbone interact. energy: -0.863 local terms energy: -139.779551 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -471.959255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.959255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.140567 (E_RNA) where: Base-Base interactions energy: -334.450 where: short stacking energy: -126.648 Base-Backbone interact. energy: -0.669 local terms energy: -139.021334 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 2.181 (S_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: 141 Temperature: 1.200000 Total energy: -471.526758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.526758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.089518 (E_RNA) where: Base-Base interactions energy: -343.642 where: short stacking energy: -124.639 Base-Backbone interact. energy: 2.721 local terms energy: -133.988332 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -438.661405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.661405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.236652 (E_RNA) where: Base-Base interactions energy: -316.843 where: short stacking energy: -115.717 Base-Backbone interact. energy: -0.768 local terms energy: -122.625328 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 1.575 (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: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -432.088929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.088929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.258018 (E_RNA) where: Base-Base interactions energy: -308.779 where: short stacking energy: -104.380 Base-Backbone interact. energy: 2.104 local terms energy: -128.582740 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 3.169 (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: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -338.265132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.265132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.625439 (E_RNA) where: Base-Base interactions energy: -236.474 where: short stacking energy: -90.305 Base-Backbone interact. energy: -1.762 local terms energy: -109.389645 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 9.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -546.794355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.794355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.825479 (E_RNA) where: Base-Base interactions energy: -389.939 where: short stacking energy: -151.649 Base-Backbone interact. energy: -0.283 local terms energy: -156.654681 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -551.837785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.837785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.159050 (E_RNA) where: Base-Base interactions energy: -392.187 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.003 local terms energy: -159.968594 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -50.634 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: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -537.614134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.614134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.092046 (E_RNA) where: Base-Base interactions energy: -382.168 where: short stacking energy: -151.158 Base-Backbone interact. energy: -0.028 local terms energy: -155.896036 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -534.998694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.998694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.184544 (E_RNA) where: Base-Base interactions energy: -385.484 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.001 local terms energy: -149.699449 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -49.162 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: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -488.193289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.193289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.853433 (E_RNA) where: Base-Base interactions energy: -352.367 where: short stacking energy: -126.773 Base-Backbone interact. energy: 2.857 local terms energy: -139.343559 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -37.911 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: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -472.575685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.575685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.039984 (E_RNA) where: Base-Base interactions energy: -338.124 where: short stacking energy: -131.101 Base-Backbone interact. energy: -1.115 local terms energy: -135.801632 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -466.718301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.718301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.363692 (E_RNA) where: Base-Base interactions energy: -342.200 where: short stacking energy: -116.383 Base-Backbone interact. energy: 0.900 local terms energy: -131.776944 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.713 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -441.488226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.488226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.591760 (E_RNA) where: Base-Base interactions energy: -320.215 where: short stacking energy: -113.338 Base-Backbone interact. energy: -0.889 local terms energy: -121.488143 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 1.104 (S_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: 142 Temperature: 1.300000 Total energy: -409.375182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.375182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.206095 (E_RNA) where: Base-Base interactions energy: -289.588 where: short stacking energy: -108.612 Base-Backbone interact. energy: 0.155 local terms energy: -122.772887 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -337.703811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.703811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.777009 (E_RNA) where: Base-Base interactions energy: -239.282 where: short stacking energy: -77.260 Base-Backbone interact. energy: 0.322 local terms energy: -110.816810 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 12.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -555.816846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.816846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.310047 (E_RNA) where: Base-Base interactions energy: -391.867 where: short stacking energy: -152.299 Base-Backbone interact. energy: 0.089 local terms energy: -164.587472 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -550.569930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.569930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.768348 (E_RNA) where: Base-Base interactions energy: -391.860 where: short stacking energy: -156.037 Base-Backbone interact. energy: -0.042 local terms energy: -158.865811 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -539.727820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.727820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.786502 (E_RNA) where: Base-Base interactions energy: -389.250 where: short stacking energy: -155.010 Base-Backbone interact. energy: -0.005 local terms energy: -150.531339 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -50.347 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: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -549.471432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.471432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.611777 (E_RNA) where: Base-Base interactions energy: -385.056 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.027 local terms energy: -164.528386 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -468.923979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.923979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.683483 (E_RNA) where: Base-Base interactions energy: -334.975 where: short stacking energy: -122.331 Base-Backbone interact. energy: 2.746 local terms energy: -137.455251 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -34.759 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: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -467.172785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.172785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.724129 (E_RNA) where: Base-Base interactions energy: -331.988 where: short stacking energy: -120.193 Base-Backbone interact. energy: 0.504 local terms energy: -136.240004 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -33.339 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: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -463.903708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.903708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.358419 (E_RNA) where: Base-Base interactions energy: -344.700 where: short stacking energy: -128.642 Base-Backbone interact. energy: 0.099 local terms energy: -120.757934 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 1.455 (S_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: 143 Temperature: 1.250000 Total energy: -424.578652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.578652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.680237 (E_RNA) where: Base-Base interactions energy: -304.701 where: short stacking energy: -111.016 Base-Backbone interact. energy: 0.913 local terms energy: -122.892179 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -33.470 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: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -435.758178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.758178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.021135 (E_RNA) where: Base-Base interactions energy: -317.198 where: short stacking energy: -113.530 Base-Backbone interact. energy: -1.176 local terms energy: -119.646558 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -363.358454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.358454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.253305 (E_RNA) where: Base-Base interactions energy: -272.681 where: short stacking energy: -88.121 Base-Backbone interact. energy: 1.228 local terms energy: -96.799782 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -17.431 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -550.365686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.365686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.818381 (E_RNA) where: Base-Base interactions energy: -382.521 where: short stacking energy: -148.619 Base-Backbone interact. energy: -0.240 local terms energy: -168.057534 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -49.574 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: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -543.376425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.376425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.494015 (E_RNA) where: Base-Base interactions energy: -385.475 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.004 local terms energy: -158.844313 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -530.805149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.805149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.981344 (E_RNA) where: Base-Base interactions energy: -374.716 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.002 local terms energy: -156.263609 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -47.439 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: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -518.234449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.234449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.420879 (E_RNA) where: Base-Base interactions energy: -373.187 where: short stacking energy: -147.399 Base-Backbone interact. energy: -0.418 local terms energy: -144.815945 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -47.744 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: 144 Temperature: 1.100000 Total energy: -485.263758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.263758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.370350 (E_RNA) where: Base-Base interactions energy: -346.243 where: short stacking energy: -129.786 Base-Backbone interact. energy: -1.494 local terms energy: -138.632505 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -457.903084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.903084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.121016 (E_RNA) where: Base-Base interactions energy: -334.174 where: short stacking energy: -122.700 Base-Backbone interact. energy: -0.477 local terms energy: -125.470306 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -461.964165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.964165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.511170 (E_RNA) where: Base-Base interactions energy: -334.682 where: short stacking energy: -119.840 Base-Backbone interact. energy: -0.509 local terms energy: -128.564803 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -436.499959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.499959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.431693 (E_RNA) where: Base-Base interactions energy: -308.627 where: short stacking energy: -105.859 Base-Backbone interact. energy: -0.371 local terms energy: -129.433787 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -29.710 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -423.032541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.032541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.096086 (E_RNA) where: Base-Base interactions energy: -301.124 where: short stacking energy: -109.409 Base-Backbone interact. energy: -0.061 local terms energy: -122.911438 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -338.935086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.935086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.151545 (E_RNA) where: Base-Base interactions energy: -242.232 where: short stacking energy: -92.264 Base-Backbone interact. energy: -1.606 local terms energy: -102.313509 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -19.622 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -552.399042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.399042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.545171 (E_RNA) where: Base-Base interactions energy: -388.355 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.006 local terms energy: -164.698916 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -553.556337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.556337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.788652 (E_RNA) where: Base-Base interactions energy: -390.959 where: short stacking energy: -154.014 Base-Backbone interact. energy: -0.001 local terms energy: -163.524083 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -541.180725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.180725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.629774 (E_RNA) where: Base-Base interactions energy: -386.166 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.002 local terms energy: -156.428027 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -523.614039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.614039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.931661 (E_RNA) where: Base-Base interactions energy: -377.373 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.520 local terms energy: -146.039213 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -477.289694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.289694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.064323 (E_RNA) where: Base-Base interactions energy: -343.745 where: short stacking energy: -129.376 Base-Backbone interact. energy: 1.925 local terms energy: -140.245139 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -458.565818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.565818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.721102 (E_RNA) where: Base-Base interactions energy: -334.745 where: short stacking energy: -123.071 Base-Backbone interact. energy: -0.674 local terms energy: -125.301886 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -472.573453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.573453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.240396 (E_RNA) where: Base-Base interactions energy: -335.688 where: short stacking energy: -120.856 Base-Backbone interact. energy: -1.280 local terms energy: -137.272151 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -34.136 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: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -434.571853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.571853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.471687 (E_RNA) where: Base-Base interactions energy: -302.272 where: short stacking energy: -106.272 Base-Backbone interact. energy: -0.139 local terms energy: -135.060202 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -29.204 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -458.044725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.044725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.233310 (E_RNA) where: Base-Base interactions energy: -337.186 where: short stacking energy: -124.586 Base-Backbone interact. energy: -0.473 local terms energy: -124.648486 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -357.066229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.066229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.033969 (E_RNA) where: Base-Base interactions energy: -258.837 where: short stacking energy: -92.449 Base-Backbone interact. energy: 0.718 local terms energy: -106.914361 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 7.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -550.687349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.687349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.843039 (E_RNA) where: Base-Base interactions energy: -386.011 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.007 local terms energy: -165.707028 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -537.184051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.184051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.610784 (E_RNA) where: Base-Base interactions energy: -378.480 where: short stacking energy: -150.785 Base-Backbone interact. energy: -0.041 local terms energy: -159.089153 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -49.454 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: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -530.250470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.250470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.360645 (E_RNA) where: Base-Base interactions energy: -382.814 where: short stacking energy: -149.319 Base-Backbone interact. energy: -0.001 local terms energy: -147.546483 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -534.610988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.610988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.924500 (E_RNA) where: Base-Base interactions energy: -375.603 where: short stacking energy: -147.880 Base-Backbone interact. energy: -0.003 local terms energy: -159.318302 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -49.701 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: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -484.031762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.031762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.070460 (E_RNA) where: Base-Base interactions energy: -351.550 where: short stacking energy: -128.554 Base-Backbone interact. energy: -0.555 local terms energy: -132.966177 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -35.452 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: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -467.515433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.515433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.096431 (E_RNA) where: Base-Base interactions energy: -343.791 where: short stacking energy: -126.514 Base-Backbone interact. energy: 0.166 local terms energy: -126.471355 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 2.581 (S_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: 146 Temperature: 1.200000 Total energy: -445.199603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.199603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.036682 (E_RNA) where: Base-Base interactions energy: -322.329 where: short stacking energy: -107.565 Base-Backbone interact. energy: -0.279 local terms energy: -123.428813 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -31.623 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: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -441.291310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.291310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.114504 (E_RNA) where: Base-Base interactions energy: -309.228 where: short stacking energy: -114.328 Base-Backbone interact. energy: 4.037 local terms energy: -137.923434 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -431.436342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.436342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.322522 (E_RNA) where: Base-Base interactions energy: -317.945 where: short stacking energy: -108.626 Base-Backbone interact. energy: -0.471 local terms energy: -114.682442 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -31.044 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -332.275557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.275557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.920389 (E_RNA) where: Base-Base interactions energy: -237.388 where: short stacking energy: -76.451 Base-Backbone interact. energy: -1.313 local terms energy: -101.219693 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 7.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -550.105962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.105962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.383305 (E_RNA) where: Base-Base interactions energy: -381.641 where: short stacking energy: -154.833 Base-Backbone interact. energy: -0.004 local terms energy: -168.738756 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -48.033 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: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -548.020948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.020948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.960444 (E_RNA) where: Base-Base interactions energy: -385.686 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.148 local terms energy: -163.713239 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -529.836291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.836291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.168458 (E_RNA) where: Base-Base interactions energy: -374.485 where: short stacking energy: -153.480 Base-Backbone interact. energy: -0.004 local terms energy: -155.680169 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -506.047311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.047311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.634180 (E_RNA) where: Base-Base interactions energy: -363.406 where: short stacking energy: -127.598 Base-Backbone interact. energy: 0.368 local terms energy: -143.596889 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -526.313087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.313087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.764770 (E_RNA) where: Base-Base interactions energy: -368.122 where: short stacking energy: -142.314 Base-Backbone interact. energy: -0.003 local terms energy: -158.639923 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -46.186 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: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -467.427860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.427860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.171418 (E_RNA) where: Base-Base interactions energy: -331.965 where: short stacking energy: -130.015 Base-Backbone interact. energy: -1.083 local terms energy: -138.123931 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 3.744 (S_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: 147 Temperature: 1.200000 Total energy: -452.060766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.060766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.797640 (E_RNA) where: Base-Base interactions energy: -323.894 where: short stacking energy: -120.430 Base-Backbone interact. energy: -0.015 local terms energy: -131.888789 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -453.882004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.882004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.172066 (E_RNA) where: Base-Base interactions energy: -327.845 where: short stacking energy: -126.051 Base-Backbone interact. energy: -0.152 local terms energy: -127.174741 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -420.856963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.856963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.892207 (E_RNA) where: Base-Base interactions energy: -310.592 where: short stacking energy: -111.946 Base-Backbone interact. energy: -1.246 local terms energy: -111.053538 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -38.089 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: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -319.688735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.688735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.238824 (E_RNA) where: Base-Base interactions energy: -225.376 where: short stacking energy: -93.241 Base-Backbone interact. energy: -1.463 local terms energy: -100.400021 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -19.261 Dist. restrs. and SS energy: 7.550 (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: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -542.844159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.844159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.998469 (E_RNA) where: Base-Base interactions energy: -380.547 where: short stacking energy: -148.346 Base-Backbone interact. energy: -0.019 local terms energy: -162.589102 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -538.917925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.917925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.101091 (E_RNA) where: Base-Base interactions energy: -380.392 where: short stacking energy: -154.650 Base-Backbone interact. energy: -0.098 local terms energy: -158.611401 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -537.283736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.283736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.468054 (E_RNA) where: Base-Base interactions energy: -378.972 where: short stacking energy: -151.322 Base-Backbone interact. energy: -0.002 local terms energy: -158.494544 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.230 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: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -497.014235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.014235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.733036 (E_RNA) where: Base-Base interactions energy: -351.730 where: short stacking energy: -132.685 Base-Backbone interact. energy: 1.073 local terms energy: -147.076246 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -41.107 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: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -517.386117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.386117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.974653 (E_RNA) where: Base-Base interactions energy: -365.625 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.004 local terms energy: -152.631624 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -467.136952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.136952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.533018 (E_RNA) where: Base-Base interactions energy: -324.583 where: short stacking energy: -117.356 Base-Backbone interact. energy: -0.252 local terms energy: -142.697491 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -37.511 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: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -464.214908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.214908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.715972 (E_RNA) where: Base-Base interactions energy: -335.234 where: short stacking energy: -126.230 Base-Backbone interact. energy: -0.697 local terms energy: -129.784722 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 1.501 (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: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -447.128757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.128757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.646232 (E_RNA) where: Base-Base interactions energy: -321.579 where: short stacking energy: -122.737 Base-Backbone interact. energy: -0.129 local terms energy: -126.939048 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -37.165 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: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -428.734027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.734027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.474508 (E_RNA) where: Base-Base interactions energy: -308.519 where: short stacking energy: -109.584 Base-Backbone interact. energy: 2.215 local terms energy: -123.170442 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -32.543 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: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -328.597260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.597260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.890972 (E_RNA) where: Base-Base interactions energy: -231.997 where: short stacking energy: -80.322 Base-Backbone interact. energy: 1.241 local terms energy: -102.135107 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -550.696151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.696151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.841528 (E_RNA) where: Base-Base interactions energy: -386.047 where: short stacking energy: -153.256 Base-Backbone interact. energy: -0.002 local terms energy: -165.014549 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.145 (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: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -544.439251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.439251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.653220 (E_RNA) where: Base-Base interactions energy: -392.503 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.004 local terms energy: -152.146329 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -49.492 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: 149 Temperature: 1.000000 Total energy: -532.969447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.969447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.139924 (E_RNA) where: Base-Base interactions energy: -368.566 where: short stacking energy: -144.361 Base-Backbone interact. energy: -0.299 local terms energy: -164.274648 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -50.426 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: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -501.554883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.554883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.116119 (E_RNA) where: Base-Base interactions energy: -358.737 where: short stacking energy: -142.549 Base-Backbone interact. energy: 1.482 local terms energy: -144.860979 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -39.727 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: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -515.394137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.394137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.861544 (E_RNA) where: Base-Base interactions energy: -365.526 where: short stacking energy: -141.765 Base-Backbone interact. energy: -0.240 local terms energy: -150.095209 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -43.963 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: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -485.521987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.521987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.340103 (E_RNA) where: Base-Base interactions energy: -351.238 where: short stacking energy: -137.312 Base-Backbone interact. energy: -0.680 local terms energy: -134.422765 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -464.252767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.252767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.804059 (E_RNA) where: Base-Base interactions energy: -330.248 where: short stacking energy: -117.841 Base-Backbone interact. energy: 1.142 local terms energy: -135.698736 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -438.389213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.389213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.780701 (E_RNA) where: Base-Base interactions energy: -329.208 where: short stacking energy: -117.650 Base-Backbone interact. energy: -0.725 local terms energy: -110.847813 where: bonds (distance) C4'-P energy: -9.277 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -35.571 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: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -447.299755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.299755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.461498 (E_RNA) where: Base-Base interactions energy: -322.075 where: short stacking energy: -123.512 Base-Backbone interact. energy: -0.039 local terms energy: -126.347506 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -343.757935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.757935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.812655 (E_RNA) where: Base-Base interactions energy: -236.757 where: short stacking energy: -91.284 Base-Backbone interact. energy: 2.810 local terms energy: -113.865468 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -24.410 Dist. restrs. and SS energy: 4.055 (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: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -546.441599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.441599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.690530 (E_RNA) where: Base-Base interactions energy: -390.115 where: short stacking energy: -154.845 Base-Backbone interact. energy: -0.000 local terms energy: -156.575582 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -49.906 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: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -544.296170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.296170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.615948 (E_RNA) where: Base-Base interactions energy: -384.882 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.125 local terms energy: -161.281826 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -507.584836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.584836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.865561 (E_RNA) where: Base-Base interactions energy: -364.182 where: short stacking energy: -133.451 Base-Backbone interact. energy: 1.449 local terms energy: -145.132204 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -532.841700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.841700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.080919 (E_RNA) where: Base-Base interactions energy: -370.888 where: short stacking energy: -147.579 Base-Backbone interact. energy: -0.002 local terms energy: -162.190564 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -516.936623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.936623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.400279 (E_RNA) where: Base-Base interactions energy: -375.950 where: short stacking energy: -150.579 Base-Backbone interact. energy: -0.062 local terms energy: -143.651099 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -453.675001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.675001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.151161 (E_RNA) where: Base-Base interactions energy: -327.329 where: short stacking energy: -126.097 Base-Backbone interact. energy: -0.282 local terms energy: -128.540157 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 2.476 (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: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -437.106935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.106935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.918990 (E_RNA) where: Base-Base interactions energy: -318.657 where: short stacking energy: -114.030 Base-Backbone interact. energy: -1.135 local terms energy: -119.126935 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 1.812 (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: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -426.286223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.286223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.264565 (E_RNA) where: Base-Base interactions energy: -319.734 where: short stacking energy: -119.775 Base-Backbone interact. energy: -0.446 local terms energy: -109.084321 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -10.098 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 2.978 (S_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: 150 Temperature: 1.300000 Total energy: -444.198645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.198645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.039125 (E_RNA) where: Base-Base interactions energy: -312.521 where: short stacking energy: -116.800 Base-Backbone interact. energy: -0.149 local terms energy: -134.369226 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -36.229 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: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -343.284266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.284266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.955730 (E_RNA) where: Base-Base interactions energy: -251.584 where: short stacking energy: -82.555 Base-Backbone interact. energy: 0.970 local terms energy: -99.341482 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -20.005 Dist. restrs. and SS energy: 6.671 (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: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -560.982586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.982586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.224154 (E_RNA) where: Base-Base interactions energy: -391.423 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.122 local terms energy: -169.878533 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -512.100312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.100312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.740184 (E_RNA) where: Base-Base interactions energy: -360.772 where: short stacking energy: -130.965 Base-Backbone interact. energy: 1.392 local terms energy: -153.359893 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -38.024 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: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -529.495054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.495054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.820154 (E_RNA) where: Base-Base interactions energy: -376.606 where: short stacking energy: -152.045 Base-Backbone interact. energy: -0.004 local terms energy: -153.477273 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.325 (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: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -537.676811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.676811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.053253 (E_RNA) where: Base-Base interactions energy: -380.195 where: short stacking energy: -146.830 Base-Backbone interact. energy: 0.215 local terms energy: -158.503025 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -526.867586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.867586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.410995 (E_RNA) where: Base-Base interactions energy: -372.887 where: short stacking energy: -144.022 Base-Backbone interact. energy: -0.002 local terms energy: -154.521641 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -46.390 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: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -459.793049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.793049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.224575 (E_RNA) where: Base-Base interactions energy: -320.274 where: short stacking energy: -118.339 Base-Backbone interact. energy: 1.673 local terms energy: -146.624227 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -461.609490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.609490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.765838 (E_RNA) where: Base-Base interactions energy: -335.423 where: short stacking energy: -124.838 Base-Backbone interact. energy: 2.080 local terms energy: -131.422442 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -464.030114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.030114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.090522 (E_RNA) where: Base-Base interactions energy: -333.168 where: short stacking energy: -125.965 Base-Backbone interact. energy: -0.091 local terms energy: -131.831615 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -440.724751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.724751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.999999 (E_RNA) where: Base-Base interactions energy: -308.238 where: short stacking energy: -114.795 Base-Backbone interact. energy: 0.342 local terms energy: -136.103881 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -327.728804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.728804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.311068 (E_RNA) where: Base-Base interactions energy: -228.711 where: short stacking energy: -78.817 Base-Backbone interact. energy: 1.437 local terms energy: -109.037143 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 8.582 (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: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -530.470791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.470791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.800661 (E_RNA) where: Base-Base interactions energy: -374.375 where: short stacking energy: -150.322 Base-Backbone interact. energy: 1.751 local terms energy: -158.176972 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -40.369 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: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -540.519861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.519861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.148460 (E_RNA) where: Base-Base interactions energy: -384.612 where: short stacking energy: -150.836 Base-Backbone interact. energy: -0.004 local terms energy: -156.532698 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -530.146706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.146706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.644545 (E_RNA) where: Base-Base interactions energy: -373.056 where: short stacking energy: -147.544 Base-Backbone interact. energy: -0.056 local terms energy: -157.532376 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -528.089202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.089202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.220141 (E_RNA) where: Base-Base interactions energy: -377.375 where: short stacking energy: -150.115 Base-Backbone interact. energy: -0.163 local terms energy: -150.682322 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -518.480043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.480043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.762935 (E_RNA) where: Base-Base interactions energy: -374.402 where: short stacking energy: -146.695 Base-Backbone interact. energy: -0.057 local terms energy: -144.766712 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -458.489228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.489228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.263698 (E_RNA) where: Base-Base interactions energy: -313.834 where: short stacking energy: -117.862 Base-Backbone interact. energy: -0.548 local terms energy: -144.881594 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -459.110564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.110564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.264783 (E_RNA) where: Base-Base interactions energy: -338.455 where: short stacking energy: -122.678 Base-Backbone interact. energy: -0.412 local terms energy: -121.398766 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -35.862 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: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -471.026687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.026687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.605080 (E_RNA) where: Base-Base interactions energy: -343.265 where: short stacking energy: -128.350 Base-Backbone interact. energy: -0.087 local terms energy: -129.113157 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -428.707745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.707745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.609634 (E_RNA) where: Base-Base interactions energy: -302.712 where: short stacking energy: -109.438 Base-Backbone interact. energy: 0.689 local terms energy: -127.586969 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -312.003884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.003884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.350923 (E_RNA) where: Base-Base interactions energy: -229.008 where: short stacking energy: -75.246 Base-Backbone interact. energy: -0.560 local terms energy: -90.782723 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 8.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -525.661732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.661732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.189286 (E_RNA) where: Base-Base interactions energy: -383.458 where: short stacking energy: -149.216 Base-Backbone interact. energy: 0.210 local terms energy: -142.940917 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -40.548 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: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -528.680337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.680337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.296627 (E_RNA) where: Base-Base interactions energy: -380.120 where: short stacking energy: -152.435 Base-Backbone interact. energy: -0.013 local terms energy: -152.922629 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.759 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -544.098152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.098152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.336453 (E_RNA) where: Base-Base interactions energy: -380.687 where: short stacking energy: -150.409 Base-Backbone interact. energy: -0.400 local terms energy: -163.249772 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -522.675399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.675399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.088104 (E_RNA) where: Base-Base interactions energy: -370.690 where: short stacking energy: -144.290 Base-Backbone interact. energy: -0.018 local terms energy: -152.380051 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -518.619070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.619070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.854847 (E_RNA) where: Base-Base interactions energy: -370.436 where: short stacking energy: -149.343 Base-Backbone interact. energy: -0.110 local terms energy: -148.308900 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -46.143 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: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -456.626433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.626433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.237059 (E_RNA) where: Base-Base interactions energy: -322.671 where: short stacking energy: -125.437 Base-Backbone interact. energy: 3.081 local terms energy: -138.646930 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -465.217723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.217723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.198623 (E_RNA) where: Base-Base interactions energy: -336.749 where: short stacking energy: -130.461 Base-Backbone interact. energy: -0.960 local terms energy: -128.489815 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -464.870024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.870024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.335032 (E_RNA) where: Base-Base interactions energy: -334.892 where: short stacking energy: -126.655 Base-Backbone interact. energy: -0.093 local terms energy: -130.350160 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -37.599 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: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -426.092467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.092467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.668642 (E_RNA) where: Base-Base interactions energy: -302.378 where: short stacking energy: -122.280 Base-Backbone interact. energy: 3.102 local terms energy: -129.393006 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -295.708066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.708066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.598656 (E_RNA) where: Base-Base interactions energy: -232.303 where: short stacking energy: -74.039 Base-Backbone interact. energy: 2.439 local terms energy: -73.734767 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -2.383 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 7.891 (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: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -547.493499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.493499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.818290 (E_RNA) where: Base-Base interactions energy: -390.724 where: short stacking energy: -153.750 Base-Backbone interact. energy: -0.005 local terms energy: -157.473204 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.325 (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: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -503.594838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.594838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.021529 (E_RNA) where: Base-Base interactions energy: -359.462 where: short stacking energy: -143.913 Base-Backbone interact. energy: 2.862 local terms energy: -147.421378 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -39.298 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: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -533.554376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.554376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.902743 (E_RNA) where: Base-Base interactions energy: -376.984 where: short stacking energy: -151.528 Base-Backbone interact. energy: -0.001 local terms energy: -156.917659 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -49.798 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: 154 Temperature: 1.050000 Total energy: -532.805952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.805952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.063814 (E_RNA) where: Base-Base interactions energy: -374.817 where: short stacking energy: -146.159 Base-Backbone interact. energy: -0.886 local terms energy: -157.361088 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -514.974937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.974937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.110363 (E_RNA) where: Base-Base interactions energy: -363.170 where: short stacking energy: -138.663 Base-Backbone interact. energy: -0.085 local terms energy: -151.855677 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -471.323244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.323244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.649396 (E_RNA) where: Base-Base interactions energy: -340.861 where: short stacking energy: -127.855 Base-Backbone interact. energy: -1.039 local terms energy: -130.749899 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -465.012832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.012832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.244202 (E_RNA) where: Base-Base interactions energy: -328.055 where: short stacking energy: -121.984 Base-Backbone interact. energy: -0.321 local terms energy: -137.867904 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 1.231 (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: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -433.914386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.914386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.670254 (E_RNA) where: Base-Base interactions energy: -319.367 where: short stacking energy: -118.664 Base-Backbone interact. energy: 3.912 local terms energy: -119.215923 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -36.359 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: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -436.112192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.112192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.703772 (E_RNA) where: Base-Base interactions energy: -335.400 where: short stacking energy: -125.319 Base-Backbone interact. energy: -0.713 local terms energy: -101.591545 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -31.686 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: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -324.526260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.526260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.890212 (E_RNA) where: Base-Base interactions energy: -232.207 where: short stacking energy: -81.986 Base-Backbone interact. energy: 1.775 local terms energy: -98.458156 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 4.364 (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: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -547.810001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.810001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.871268 (E_RNA) where: Base-Base interactions energy: -390.702 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.250 local terms energy: -156.919747 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -47.984 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: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -539.003317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.003317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.122679 (E_RNA) where: Base-Base interactions energy: -381.091 where: short stacking energy: -145.394 Base-Backbone interact. energy: -0.018 local terms energy: -158.013297 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -49.307 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: 155 Temperature: 1.000000 Total energy: -501.249790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.249790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.213263 (E_RNA) where: Base-Base interactions energy: -348.228 where: short stacking energy: -130.248 Base-Backbone interact. energy: 2.676 local terms energy: -156.661709 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -526.343619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.343619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.784238 (E_RNA) where: Base-Base interactions energy: -368.155 where: short stacking energy: -142.845 Base-Backbone interact. energy: -0.004 local terms energy: -158.625311 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -508.773961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.773961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.208936 (E_RNA) where: Base-Base interactions energy: -372.045 where: short stacking energy: -147.826 Base-Backbone interact. energy: 0.015 local terms energy: -137.218726 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -475.249948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.249948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.366951 (E_RNA) where: Base-Base interactions energy: -347.719 where: short stacking energy: -123.257 Base-Backbone interact. energy: -0.761 local terms energy: -126.916606 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -450.283791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.283791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.292131 (E_RNA) where: Base-Base interactions energy: -316.210 where: short stacking energy: -115.920 Base-Backbone interact. energy: -0.319 local terms energy: -136.763308 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 3.008 (S_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: 155 Temperature: 1.250000 Total energy: -461.640484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.640484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.958398 (E_RNA) where: Base-Base interactions energy: -331.626 where: short stacking energy: -124.630 Base-Backbone interact. energy: -0.399 local terms energy: -131.934066 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -439.889310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.889310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.789054 (E_RNA) where: Base-Base interactions energy: -319.804 where: short stacking energy: -120.299 Base-Backbone interact. energy: -0.589 local terms energy: -122.395948 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 2.900 (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: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -335.064686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.064686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.741449 (E_RNA) where: Base-Base interactions energy: -250.485 where: short stacking energy: -94.893 Base-Backbone interact. energy: -0.614 local terms energy: -89.642440 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -547.208790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.208790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.382086 (E_RNA) where: Base-Base interactions energy: -379.732 where: short stacking energy: -152.920 Base-Backbone interact. energy: -0.569 local terms energy: -167.081323 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -49.759 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: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -542.367468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.367468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.565270 (E_RNA) where: Base-Base interactions energy: -388.779 where: short stacking energy: -152.629 Base-Backbone interact. energy: -0.221 local terms energy: -153.564851 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -524.503643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.503643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.824332 (E_RNA) where: Base-Base interactions energy: -374.290 where: short stacking energy: -150.015 Base-Backbone interact. energy: -0.003 local terms energy: -150.531940 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -49.772 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: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -500.070850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.070850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.225601 (E_RNA) where: Base-Base interactions energy: -352.842 where: short stacking energy: -131.290 Base-Backbone interact. energy: 1.359 local terms energy: -148.741787 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -528.102220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.102220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.628585 (E_RNA) where: Base-Base interactions energy: -365.560 where: short stacking energy: -144.725 Base-Backbone interact. energy: -0.004 local terms energy: -163.064217 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -49.170 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: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -463.714341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.714341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.839104 (E_RNA) where: Base-Base interactions energy: -336.712 where: short stacking energy: -123.881 Base-Backbone interact. energy: -0.528 local terms energy: -126.678925 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -31.657 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -461.841241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.841241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.691679 (E_RNA) where: Base-Base interactions energy: -332.765 where: short stacking energy: -122.922 Base-Backbone interact. energy: 1.614 local terms energy: -133.540619 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 2.850 (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: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -442.289458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.289458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.281925 (E_RNA) where: Base-Base interactions energy: -313.500 where: short stacking energy: -125.151 Base-Backbone interact. energy: -0.518 local terms energy: -131.264299 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -437.477655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.477655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.005626 (E_RNA) where: Base-Base interactions energy: -312.442 where: short stacking energy: -115.784 Base-Backbone interact. energy: 0.682 local terms energy: -128.246440 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -36.331 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: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -344.381455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.381455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.560215 (E_RNA) where: Base-Base interactions energy: -248.336 where: short stacking energy: -85.269 Base-Backbone interact. energy: 0.050 local terms energy: -103.274644 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 7.179 (S_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: 157 Temperature: 0.900000 Total energy: -541.010470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.010470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.499702 (E_RNA) where: Base-Base interactions energy: -379.860 where: short stacking energy: -146.356 Base-Backbone interact. energy: -0.001 local terms energy: -162.925644 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -549.553720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.553720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.677301 (E_RNA) where: Base-Base interactions energy: -387.342 where: short stacking energy: -152.359 Base-Backbone interact. energy: -0.002 local terms energy: -162.333662 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -48.145 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: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -533.526666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.526666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.050866 (E_RNA) where: Base-Base interactions energy: -373.424 where: short stacking energy: -147.695 Base-Backbone interact. energy: -0.017 local terms energy: -160.609643 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -44.794 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: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -530.283048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.283048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.545165 (E_RNA) where: Base-Base interactions energy: -382.933 where: short stacking energy: -151.282 Base-Backbone interact. energy: -0.010 local terms energy: -147.602967 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -46.626 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: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -480.015224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.015224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.726089 (E_RNA) where: Base-Base interactions energy: -345.452 where: short stacking energy: -126.938 Base-Backbone interact. energy: -1.362 local terms energy: -135.912426 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 2.711 (S_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: -465.689376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.689376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.185371 (E_RNA) where: Base-Base interactions energy: -333.629 where: short stacking energy: -120.190 Base-Backbone interact. energy: -0.270 local terms energy: -133.286275 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -38.380 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: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -459.280759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.280759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.438494 (E_RNA) where: Base-Base interactions energy: -321.998 where: short stacking energy: -118.432 Base-Backbone interact. energy: -0.727 local terms energy: -141.713742 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -472.373151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.373151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.759777 (E_RNA) where: Base-Base interactions energy: -342.140 where: short stacking energy: -131.968 Base-Backbone interact. energy: -1.638 local terms energy: -128.981783 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -436.180816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.180816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.479753 (E_RNA) where: Base-Base interactions energy: -313.521 where: short stacking energy: -117.562 Base-Backbone interact. energy: 0.365 local terms energy: -127.323925 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -361.181752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.181752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.336235 (E_RNA) where: Base-Base interactions energy: -260.202 where: short stacking energy: -86.224 Base-Backbone interact. energy: -0.350 local terms energy: -103.784013 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 3.154 (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: 158 Temperature: 0.900000 Total energy: -546.716124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.716124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.809469 (E_RNA) where: Base-Base interactions energy: -378.832 where: short stacking energy: -146.253 Base-Backbone interact. energy: -0.004 local terms energy: -167.974301 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -544.438355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.438355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.590428 (E_RNA) where: Base-Base interactions energy: -388.673 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.002 local terms energy: -156.475993 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -531.942218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.942218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.028646 (E_RNA) where: Base-Base interactions energy: -367.805 where: short stacking energy: -144.814 Base-Backbone interact. energy: -0.007 local terms energy: -164.216501 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -47.410 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: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -528.803128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.803128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.050888 (E_RNA) where: Base-Base interactions energy: -368.778 where: short stacking energy: -144.489 Base-Backbone interact. energy: -0.004 local terms energy: -160.269016 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -45.554 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: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -474.887080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.887080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.292560 (E_RNA) where: Base-Base interactions energy: -338.682 where: short stacking energy: -126.239 Base-Backbone interact. energy: -0.497 local terms energy: -136.113734 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -36.322 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: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -470.460617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.460617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.893674 (E_RNA) where: Base-Base interactions energy: -336.881 where: short stacking energy: -117.792 Base-Backbone interact. energy: -1.188 local terms energy: -133.824943 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -37.707 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: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -475.464750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.464750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.656186 (E_RNA) where: Base-Base interactions energy: -348.196 where: short stacking energy: -125.511 Base-Backbone interact. energy: -0.189 local terms energy: -127.381416 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -443.928897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.928897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.526835 (E_RNA) where: Base-Base interactions energy: -320.832 where: short stacking energy: -113.165 Base-Backbone interact. energy: 0.219 local terms energy: -125.913513 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -36.748 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: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -443.978575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.978575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.549082 (E_RNA) where: Base-Base interactions energy: -333.324 where: short stacking energy: -116.156 Base-Backbone interact. energy: -0.600 local terms energy: -110.625264 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -34.815 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: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -356.637801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.637801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.596504 (E_RNA) where: Base-Base interactions energy: -255.919 where: short stacking energy: -88.891 Base-Backbone interact. energy: 4.598 local terms energy: -108.275008 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 2.959 (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: 159 Temperature: 0.900000 Total energy: -545.082786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.082786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.181285 (E_RNA) where: Base-Base interactions energy: -391.037 where: short stacking energy: -153.474 Base-Backbone interact. energy: -0.092 local terms energy: -154.426510 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.098 (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: 159 Temperature: 0.950000 Total energy: -540.856958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.856958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.163128 (E_RNA) where: Base-Base interactions energy: -376.045 where: short stacking energy: -146.048 Base-Backbone interact. energy: -0.002 local terms energy: -165.116066 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -533.508660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.508660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.600251 (E_RNA) where: Base-Base interactions energy: -378.588 where: short stacking energy: -138.482 Base-Backbone interact. energy: -0.150 local terms energy: -154.862871 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -45.794 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: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -520.462928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.462928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.564651 (E_RNA) where: Base-Base interactions energy: -374.315 where: short stacking energy: -144.135 Base-Backbone interact. energy: -0.003 local terms energy: -146.320817 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -461.393401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.393401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.200519 (E_RNA) where: Base-Base interactions energy: -321.588 where: short stacking energy: -123.551 Base-Backbone interact. energy: 0.024 local terms energy: -144.000186 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -481.301412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.301412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.163614 (E_RNA) where: Base-Base interactions energy: -340.172 where: short stacking energy: -127.265 Base-Backbone interact. energy: -0.594 local terms energy: -141.397150 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -469.314276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.314276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.674251 (E_RNA) where: Base-Base interactions energy: -351.190 where: short stacking energy: -123.561 Base-Backbone interact. energy: 1.526 local terms energy: -120.011081 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -435.596960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.596960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.611016 (E_RNA) where: Base-Base interactions energy: -318.274 where: short stacking energy: -113.158 Base-Backbone interact. energy: -1.134 local terms energy: -117.203291 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -32.361 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: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -428.761159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.761159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.400092 (E_RNA) where: Base-Base interactions energy: -300.433 where: short stacking energy: -109.330 Base-Backbone interact. energy: -0.237 local terms energy: -130.730102 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -354.110674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.110674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.698054 (E_RNA) where: Base-Base interactions energy: -255.387 where: short stacking energy: -87.627 Base-Backbone interact. energy: 0.002 local terms energy: -100.313552 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -22.452 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: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -545.978267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.978267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.109869 (E_RNA) where: Base-Base interactions energy: -392.354 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.005 local terms energy: -153.750772 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -46.883 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: 160 Temperature: 0.950000 Total energy: -535.543654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.543654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.706475 (E_RNA) where: Base-Base interactions energy: -375.766 where: short stacking energy: -150.636 Base-Backbone interact. energy: -0.001 local terms energy: -160.259601 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.163 (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: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -534.061381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.061381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.137952 (E_RNA) where: Base-Base interactions energy: -381.607 where: short stacking energy: -152.431 Base-Backbone interact. energy: -0.004 local terms energy: -152.526110 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -47.221 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: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -527.685009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.685009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.197123 (E_RNA) where: Base-Base interactions energy: -368.261 where: short stacking energy: -147.530 Base-Backbone interact. energy: -0.182 local terms energy: -159.754882 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -47.568 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: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -478.770860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.770860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.842907 (E_RNA) where: Base-Base interactions energy: -344.762 where: short stacking energy: -127.427 Base-Backbone interact. energy: -0.412 local terms energy: -134.668171 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 1.072 (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: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -461.587968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.587968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.772326 (E_RNA) where: Base-Base interactions energy: -334.490 where: short stacking energy: -121.091 Base-Backbone interact. energy: 0.504 local terms energy: -127.786508 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -39.801 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: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -458.406770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.406770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.204787 (E_RNA) where: Base-Base interactions energy: -341.279 where: short stacking energy: -132.654 Base-Backbone interact. energy: -1.884 local terms energy: -116.041777 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -35.647 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: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -436.617198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.617198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.681040 (E_RNA) where: Base-Base interactions energy: -312.685 where: short stacking energy: -118.503 Base-Backbone interact. energy: -1.505 local terms energy: -125.491011 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: 3.064 (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: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -374.501874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.501874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.828262 (E_RNA) where: Base-Base interactions energy: -271.993 where: short stacking energy: -102.696 Base-Backbone interact. energy: 0.676 local terms energy: -106.511015 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -410.088447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.088447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.081323 (E_RNA) where: Base-Base interactions energy: -288.479 where: short stacking energy: -102.475 Base-Backbone interact. energy: 4.403 local terms energy: -128.004622 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -33.694 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: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -557.326473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.326473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.498218 (E_RNA) where: Base-Base interactions energy: -385.242 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.124 local terms energy: -172.132112 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -50.734 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: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -524.249310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.249310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.753083 (E_RNA) where: Base-Base interactions energy: -382.499 where: short stacking energy: -146.772 Base-Backbone interact. energy: -0.004 local terms energy: -142.249374 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -545.674851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.674851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.826700 (E_RNA) where: Base-Base interactions energy: -387.228 where: short stacking energy: -150.095 Base-Backbone interact. energy: -0.002 local terms energy: -158.597061 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -48.518 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: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -528.619815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.619815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.837829 (E_RNA) where: Base-Base interactions energy: -376.805 where: short stacking energy: -148.672 Base-Backbone interact. energy: -0.001 local terms energy: -152.032482 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -48.286 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: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -465.411549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.411549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.302884 (E_RNA) where: Base-Base interactions energy: -339.571 where: short stacking energy: -128.191 Base-Backbone interact. energy: -0.125 local terms energy: -128.263507 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -468.656866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.656866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.417020 (E_RNA) where: Base-Base interactions energy: -335.950 where: short stacking energy: -116.889 Base-Backbone interact. energy: -1.040 local terms energy: -132.427233 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -35.451 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: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -458.781170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.781170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.493635 (E_RNA) where: Base-Base interactions energy: -338.418 where: short stacking energy: -122.414 Base-Backbone interact. energy: -0.334 local terms energy: -120.741507 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -38.242 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: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -437.517670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.517670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.662920 (E_RNA) where: Base-Base interactions energy: -324.589 where: short stacking energy: -123.039 Base-Backbone interact. energy: 0.833 local terms energy: -116.906997 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -352.313219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.313219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.130597 (E_RNA) where: Base-Base interactions energy: -252.644 where: short stacking energy: -100.186 Base-Backbone interact. energy: -1.731 local terms energy: -102.755391 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 4.817 (S_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: 161 Temperature: 1.350000 Total energy: -405.531587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.531587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.152799 (E_RNA) where: Base-Base interactions energy: -286.946 where: short stacking energy: -105.541 Base-Backbone interact. energy: -0.859 local terms energy: -124.627244 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -554.640398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.640398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.750422 (E_RNA) where: Base-Base interactions energy: -386.860 where: short stacking energy: -154.043 Base-Backbone interact. energy: -0.000 local terms energy: -167.979271 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -535.526357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.526357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.797272 (E_RNA) where: Base-Base interactions energy: -373.348 where: short stacking energy: -148.586 Base-Backbone interact. energy: -0.031 local terms energy: -162.418683 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -48.539 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: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -535.358340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.358340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.534489 (E_RNA) where: Base-Base interactions energy: -376.478 where: short stacking energy: -152.337 Base-Backbone interact. energy: -0.039 local terms energy: -159.016573 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -49.006 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: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -528.246462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.246462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.467653 (E_RNA) where: Base-Base interactions energy: -374.903 where: short stacking energy: -141.537 Base-Backbone interact. energy: 0.157 local terms energy: -153.721794 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -50.363 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: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -490.167629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.167629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.171531 (E_RNA) where: Base-Base interactions energy: -349.799 where: short stacking energy: -127.126 Base-Backbone interact. energy: 0.684 local terms energy: -142.055785 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -482.577277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.577277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.067006 (E_RNA) where: Base-Base interactions energy: -345.396 where: short stacking energy: -117.189 Base-Backbone interact. energy: 0.054 local terms energy: -137.725216 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -464.533173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.533173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.726120 (E_RNA) where: Base-Base interactions energy: -339.694 where: short stacking energy: -125.422 Base-Backbone interact. energy: -0.308 local terms energy: -124.723613 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -36.364 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: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -444.806151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.806151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.577079 (E_RNA) where: Base-Base interactions energy: -319.338 where: short stacking energy: -116.086 Base-Backbone interact. energy: 0.258 local terms energy: -127.497305 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -401.596329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.596329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.802477 (E_RNA) where: Base-Base interactions energy: -298.542 where: short stacking energy: -106.021 Base-Backbone interact. energy: -0.367 local terms energy: -107.893530 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -335.126522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.126522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.994631 (E_RNA) where: Base-Base interactions energy: -239.880 where: short stacking energy: -90.911 Base-Backbone interact. energy: 4.256 local terms energy: -109.370265 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 9.868 (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: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -552.840444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.840444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.057534 (E_RNA) where: Base-Base interactions energy: -395.945 where: short stacking energy: -154.845 Base-Backbone interact. energy: -0.011 local terms energy: -157.542382 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -541.637253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.637253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.989300 (E_RNA) where: Base-Base interactions energy: -382.576 where: short stacking energy: -148.900 Base-Backbone interact. energy: -0.041 local terms energy: -159.371752 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -47.340 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: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -534.693523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.693523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.928018 (E_RNA) where: Base-Base interactions energy: -381.289 where: short stacking energy: -151.017 Base-Backbone interact. energy: -0.001 local terms energy: -153.638009 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -49.152 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: 163 Temperature: 1.050000 Total energy: -537.012145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.012145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.445920 (E_RNA) where: Base-Base interactions energy: -382.492 where: short stacking energy: -155.094 Base-Backbone interact. energy: -0.003 local terms energy: -154.950420 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -49.691 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: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -482.760644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.760644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.941428 (E_RNA) where: Base-Base interactions energy: -355.741 where: short stacking energy: -131.237 Base-Backbone interact. energy: -1.173 local terms energy: -128.028078 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -467.706195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.706195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.022899 (E_RNA) where: Base-Base interactions energy: -345.423 where: short stacking energy: -127.923 Base-Backbone interact. energy: -0.136 local terms energy: -122.464257 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -36.397 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: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -454.704529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.704529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.823885 (E_RNA) where: Base-Base interactions energy: -334.498 where: short stacking energy: -125.613 Base-Backbone interact. energy: 0.612 local terms energy: -124.403897 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -432.892723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.892723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.492135 (E_RNA) where: Base-Base interactions energy: -320.466 where: short stacking energy: -114.929 Base-Backbone interact. energy: 4.511 local terms energy: -118.536810 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -424.908205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.908205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.259863 (E_RNA) where: Base-Base interactions energy: -302.396 where: short stacking energy: -114.997 Base-Backbone interact. energy: -1.095 local terms energy: -128.490658 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -364.969781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.969781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.525495 (E_RNA) where: Base-Base interactions energy: -255.693 where: short stacking energy: -102.717 Base-Backbone interact. energy: -1.904 local terms energy: -110.928765 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -537.678643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.678643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.073095 (E_RNA) where: Base-Base interactions energy: -387.151 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.098 local terms energy: -150.824543 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -48.516 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: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -547.160436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.160436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.824807 (E_RNA) where: Base-Base interactions energy: -381.995 where: short stacking energy: -149.001 Base-Backbone interact. energy: -0.214 local terms energy: -165.615882 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -536.203176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.203176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.635705 (E_RNA) where: Base-Base interactions energy: -376.198 where: short stacking energy: -148.004 Base-Backbone interact. energy: -0.003 local terms energy: -160.435404 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -49.011 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: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -524.490944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.490944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.723296 (E_RNA) where: Base-Base interactions energy: -369.034 where: short stacking energy: -143.157 Base-Backbone interact. energy: -0.068 local terms energy: -155.621639 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -45.396 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: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -507.806137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.806137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.908966 (E_RNA) where: Base-Base interactions energy: -358.511 where: short stacking energy: -133.717 Base-Backbone interact. energy: -0.887 local terms energy: -148.510693 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -44.683 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: 164 Temperature: 1.150000 Total energy: -455.841540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.841540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.954691 (E_RNA) where: Base-Base interactions energy: -331.454 where: short stacking energy: -116.908 Base-Backbone interact. energy: -1.019 local terms energy: -124.481575 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -455.875669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.875669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.179145 (E_RNA) where: Base-Base interactions energy: -325.620 where: short stacking energy: -113.813 Base-Backbone interact. energy: -1.011 local terms energy: -130.548654 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 1.303 (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: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -436.531030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.531030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.547487 (E_RNA) where: Base-Base interactions energy: -316.714 where: short stacking energy: -105.490 Base-Backbone interact. energy: -1.342 local terms energy: -120.491281 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 2.016 (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: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -425.811863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.811863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.567927 (E_RNA) where: Base-Base interactions energy: -303.940 where: short stacking energy: -111.210 Base-Backbone interact. energy: -0.904 local terms energy: -123.723931 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: 2.756 (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: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -400.435507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.435507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.712762 (E_RNA) where: Base-Base interactions energy: -300.561 where: short stacking energy: -119.678 Base-Backbone interact. energy: 2.320 local terms energy: -105.471610 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -548.767351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.767351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.034709 (E_RNA) where: Base-Base interactions energy: -390.080 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.012 local terms energy: -158.942417 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -48.664 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: 165 Temperature: 0.950000 Total energy: -554.699482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.699482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.934250 (E_RNA) where: Base-Base interactions energy: -396.536 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.002 local terms energy: -158.396751 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -49.988 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: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -534.161125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.161125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.284129 (E_RNA) where: Base-Base interactions energy: -383.979 where: short stacking energy: -153.363 Base-Backbone interact. energy: -0.100 local terms energy: -150.205001 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -46.251 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: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -515.199062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.199062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.314932 (E_RNA) where: Base-Base interactions energy: -366.251 where: short stacking energy: -143.126 Base-Backbone interact. energy: -0.034 local terms energy: -149.029565 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -48.782 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: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -513.845671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.845671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.003873 (E_RNA) where: Base-Base interactions energy: -368.785 where: short stacking energy: -142.103 Base-Backbone interact. energy: -0.022 local terms energy: -146.194477 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -471.284148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.284148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.547361 (E_RNA) where: Base-Base interactions energy: -341.415 where: short stacking energy: -129.647 Base-Backbone interact. energy: 1.026 local terms energy: -133.158542 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -454.061686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.061686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.820215 (E_RNA) where: Base-Base interactions energy: -323.238 where: short stacking energy: -111.938 Base-Backbone interact. energy: -0.588 local terms energy: -130.994083 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -444.883141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.883141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.130338 (E_RNA) where: Base-Base interactions energy: -322.700 where: short stacking energy: -119.873 Base-Backbone interact. energy: 5.528 local terms energy: -133.088623 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.131 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -443.024388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.024388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.179930 (E_RNA) where: Base-Base interactions energy: -322.190 where: short stacking energy: -125.502 Base-Backbone interact. energy: -0.173 local terms energy: -121.833352 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -423.516122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.516122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.871566 (E_RNA) where: Base-Base interactions energy: -293.504 where: short stacking energy: -106.709 Base-Backbone interact. energy: -1.046 local terms energy: -131.321840 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 2.355 (S_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: 166 Temperature: 0.900000 Total energy: -557.789671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.789671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.139648 (E_RNA) where: Base-Base interactions energy: -393.089 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.521 local terms energy: -164.529282 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -49.662 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: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -533.226961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.226961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.558771 (E_RNA) where: Base-Base interactions energy: -383.379 where: short stacking energy: -154.389 Base-Backbone interact. energy: -0.333 local terms energy: -149.846073 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -46.778 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: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -536.312965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.312965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.835526 (E_RNA) where: Base-Base interactions energy: -385.732 where: short stacking energy: -153.035 Base-Backbone interact. energy: -0.046 local terms energy: -151.057314 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -46.560 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: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -534.105071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.105071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.322984 (E_RNA) where: Base-Base interactions energy: -373.828 where: short stacking energy: -146.509 Base-Backbone interact. energy: -0.000 local terms energy: -160.494926 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -49.745 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: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -512.896980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.896980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.099402 (E_RNA) where: Base-Base interactions energy: -368.733 where: short stacking energy: -139.314 Base-Backbone interact. energy: -0.003 local terms energy: -144.554810 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -472.162679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.162679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.482680 (E_RNA) where: Base-Base interactions energy: -340.913 where: short stacking energy: -129.798 Base-Backbone interact. energy: -0.094 local terms energy: -135.627034 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -439.186616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.186616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.912887 (E_RNA) where: Base-Base interactions energy: -320.486 where: short stacking energy: -119.987 Base-Backbone interact. energy: -0.981 local terms energy: -118.446802 where: bonds (distance) C4'-P energy: -9.174 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -34.730 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: 166 Temperature: 1.250000 Total energy: -469.992019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.992019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.294210 (E_RNA) where: Base-Base interactions energy: -341.084 where: short stacking energy: -130.237 Base-Backbone interact. energy: 0.904 local terms energy: -131.178398 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -421.650974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.650974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.958780 (E_RNA) where: Base-Base interactions energy: -310.416 where: short stacking energy: -110.216 Base-Backbone interact. energy: -0.008 local terms energy: -113.534337 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -412.958535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.958535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.541304 (E_RNA) where: Base-Base interactions energy: -300.430 where: short stacking energy: -108.832 Base-Backbone interact. energy: -0.240 local terms energy: -120.871499 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 8.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -546.997398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.997398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.375116 (E_RNA) where: Base-Base interactions energy: -386.541 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.001 local terms energy: -160.833813 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -49.080 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: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -543.870558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.870558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.216750 (E_RNA) where: Base-Base interactions energy: -380.052 where: short stacking energy: -149.355 Base-Backbone interact. energy: -0.009 local terms energy: -164.155246 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -539.576990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.576990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.874006 (E_RNA) where: Base-Base interactions energy: -381.589 where: short stacking energy: -149.638 Base-Backbone interact. energy: -0.003 local terms energy: -158.281887 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -51.029 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: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -537.189967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.189967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.624665 (E_RNA) where: Base-Base interactions energy: -378.525 where: short stacking energy: -150.276 Base-Backbone interact. energy: -0.486 local terms energy: -158.613580 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -47.782 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: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -521.969093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.969093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.344386 (E_RNA) where: Base-Base interactions energy: -367.180 where: short stacking energy: -146.385 Base-Backbone interact. energy: -1.149 local terms energy: -154.014847 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -456.230068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.230068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.832776 (E_RNA) where: Base-Base interactions energy: -315.048 where: short stacking energy: -109.649 Base-Backbone interact. energy: -0.458 local terms energy: -143.326964 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -447.247771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.247771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.082972 (E_RNA) where: Base-Base interactions energy: -324.067 where: short stacking energy: -118.161 Base-Backbone interact. energy: -0.474 local terms energy: -123.541857 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -456.878022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.878022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.786463 (E_RNA) where: Base-Base interactions energy: -339.338 where: short stacking energy: -127.286 Base-Backbone interact. energy: 3.925 local terms energy: -122.373820 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -36.790 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: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -424.326091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.326091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.370550 (E_RNA) where: Base-Base interactions energy: -304.616 where: short stacking energy: -109.575 Base-Backbone interact. energy: 0.619 local terms energy: -121.374164 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -28.784 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -433.094336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.094336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.047994 (E_RNA) where: Base-Base interactions energy: -313.532 where: short stacking energy: -114.515 Base-Backbone interact. energy: 0.847 local terms energy: -122.362703 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -540.945561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.945561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.071720 (E_RNA) where: Base-Base interactions energy: -383.091 where: short stacking energy: -153.498 Base-Backbone interact. energy: -0.002 local terms energy: -157.978433 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -536.923711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.923711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.540221 (E_RNA) where: Base-Base interactions energy: -385.902 where: short stacking energy: -155.359 Base-Backbone interact. energy: -0.001 local terms energy: -151.636966 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -47.288 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: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -532.826858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.826858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.126703 (E_RNA) where: Base-Base interactions energy: -382.803 where: short stacking energy: -151.100 Base-Backbone interact. energy: -0.028 local terms energy: -150.295557 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -50.148 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: 168 Temperature: 1.050000 Total energy: -526.538309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.538309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.965490 (E_RNA) where: Base-Base interactions energy: -375.019 where: short stacking energy: -147.128 Base-Backbone interact. energy: -0.002 local terms energy: -154.012569 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -499.851282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.851282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.988815 (E_RNA) where: Base-Base interactions energy: -358.586 where: short stacking energy: -138.094 Base-Backbone interact. energy: -0.014 local terms energy: -141.389455 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -45.484 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: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -454.704852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.704852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.025634 (E_RNA) where: Base-Base interactions energy: -321.257 where: short stacking energy: -116.531 Base-Backbone interact. energy: -0.509 local terms energy: -134.260062 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -468.956028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.956028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.544378 (E_RNA) where: Base-Base interactions energy: -345.956 where: short stacking energy: -129.100 Base-Backbone interact. energy: 0.907 local terms energy: -124.494891 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -35.378 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: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -443.584796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.584796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.309238 (E_RNA) where: Base-Base interactions energy: -335.495 where: short stacking energy: -132.461 Base-Backbone interact. energy: 0.127 local terms energy: -109.941384 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -10.822 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -454.164580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.164580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.890229 (E_RNA) where: Base-Base interactions energy: -318.322 where: short stacking energy: -120.482 Base-Backbone interact. energy: 3.096 local terms energy: -140.663455 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -422.089178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.089178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.053514 (E_RNA) where: Base-Base interactions energy: -291.814 where: short stacking energy: -111.153 Base-Backbone interact. energy: -0.373 local terms energy: -131.867088 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -554.341181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.341181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.610737 (E_RNA) where: Base-Base interactions energy: -385.292 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.000 local terms energy: -169.318966 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -559.733347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.733347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.061332 (E_RNA) where: Base-Base interactions energy: -391.057 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.001 local terms energy: -169.003386 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -47.765 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: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -527.599315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.599315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.938709 (E_RNA) where: Base-Base interactions energy: -378.576 where: short stacking energy: -143.995 Base-Backbone interact. energy: -0.001 local terms energy: -149.362038 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -520.942670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.942670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.525204 (E_RNA) where: Base-Base interactions energy: -380.090 where: short stacking energy: -148.483 Base-Backbone interact. energy: -0.001 local terms energy: -141.433807 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -534.064497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.064497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.537374 (E_RNA) where: Base-Base interactions energy: -378.334 where: short stacking energy: -152.404 Base-Backbone interact. energy: -0.001 local terms energy: -156.201798 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -50.742 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: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -459.654616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.654616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.134642 (E_RNA) where: Base-Base interactions energy: -329.989 where: short stacking energy: -122.711 Base-Backbone interact. energy: 3.509 local terms energy: -135.654486 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -460.700890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.700890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.123968 (E_RNA) where: Base-Base interactions energy: -326.590 where: short stacking energy: -127.114 Base-Backbone interact. energy: -0.916 local terms energy: -134.809830 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -470.291337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.291337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.614164 (E_RNA) where: Base-Base interactions energy: -348.896 where: short stacking energy: -129.829 Base-Backbone interact. energy: 0.363 local terms energy: -123.081089 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -36.191 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: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -454.332038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.332038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.833846 (E_RNA) where: Base-Base interactions energy: -322.303 where: short stacking energy: -114.494 Base-Backbone interact. energy: 0.104 local terms energy: -132.634626 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -406.552580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.552580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.038721 (E_RNA) where: Base-Base interactions energy: -297.640 where: short stacking energy: -106.514 Base-Backbone interact. energy: -1.132 local terms energy: -115.266992 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -27.514 Dist. restrs. and SS energy: 7.486 (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: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -549.838938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.838938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.336472 (E_RNA) where: Base-Base interactions energy: -390.282 where: short stacking energy: -152.592 Base-Backbone interact. energy: -0.001 local terms energy: -160.053859 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -543.630055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.630055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.934423 (E_RNA) where: Base-Base interactions energy: -382.547 where: short stacking energy: -148.154 Base-Backbone interact. energy: -0.119 local terms energy: -161.268395 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -49.202 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: 170 Temperature: 1.000000 Total energy: -540.469844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.469844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.580397 (E_RNA) where: Base-Base interactions energy: -387.627 where: short stacking energy: -149.907 Base-Backbone interact. energy: -0.004 local terms energy: -152.948656 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -49.376 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: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -514.076632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.076632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.722386 (E_RNA) where: Base-Base interactions energy: -368.550 where: short stacking energy: -143.260 Base-Backbone interact. energy: -0.001 local terms energy: -146.171058 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -511.244200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.244200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.892426 (E_RNA) where: Base-Base interactions energy: -362.836 where: short stacking energy: -138.650 Base-Backbone interact. energy: -0.302 local terms energy: -148.753898 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -452.889623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.889623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.624544 (E_RNA) where: Base-Base interactions energy: -322.592 where: short stacking energy: -112.531 Base-Backbone interact. energy: -0.439 local terms energy: -132.593057 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -31.638 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: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -465.860187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.860187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.700163 (E_RNA) where: Base-Base interactions energy: -342.610 where: short stacking energy: -124.961 Base-Backbone interact. energy: 0.714 local terms energy: -124.803392 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -32.281 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: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -433.690185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.690185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.169089 (E_RNA) where: Base-Base interactions energy: -303.856 where: short stacking energy: -107.104 Base-Backbone interact. energy: -0.604 local terms energy: -133.038811 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -402.710263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.710263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.616053 (E_RNA) where: Base-Base interactions energy: -296.831 where: short stacking energy: -104.040 Base-Backbone interact. energy: 0.717 local terms energy: -110.501630 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -26.906 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -416.409232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.409232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.029819 (E_RNA) where: Base-Base interactions energy: -293.379 where: short stacking energy: -103.923 Base-Backbone interact. energy: -0.854 local terms energy: -124.796568 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -544.447518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.447518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.852743 (E_RNA) where: Base-Base interactions energy: -384.188 where: short stacking energy: -154.057 Base-Backbone interact. energy: -0.005 local terms energy: -160.659470 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -547.514959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.514959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.818587 (E_RNA) where: Base-Base interactions energy: -388.254 where: short stacking energy: -152.411 Base-Backbone interact. energy: 0.225 local terms energy: -160.021098 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -518.848753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.848753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.285700 (E_RNA) where: Base-Base interactions energy: -366.849 where: short stacking energy: -142.805 Base-Backbone interact. energy: -0.036 local terms energy: -152.401368 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -47.414 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: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -530.933107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.933107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.244967 (E_RNA) where: Base-Base interactions energy: -372.159 where: short stacking energy: -140.748 Base-Backbone interact. energy: -0.007 local terms energy: -159.079211 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -527.044050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.044050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.464789 (E_RNA) where: Base-Base interactions energy: -375.398 where: short stacking energy: -149.234 Base-Backbone interact. energy: 0.632 local terms energy: -152.809730 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -473.003038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.003038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.006151 (E_RNA) where: Base-Base interactions energy: -339.177 where: short stacking energy: -126.358 Base-Backbone interact. energy: -1.865 local terms energy: -132.964872 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -36.639 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: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -448.184804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.184804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.163080 (E_RNA) where: Base-Base interactions energy: -319.200 where: short stacking energy: -112.210 Base-Backbone interact. energy: -0.657 local terms energy: -129.306925 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -448.797975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.797975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.078489 (E_RNA) where: Base-Base interactions energy: -318.967 where: short stacking energy: -117.631 Base-Backbone interact. energy: -0.684 local terms energy: -133.427600 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 4.281 (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: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -410.949275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.949275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.782802 (E_RNA) where: Base-Base interactions energy: -299.981 where: short stacking energy: -109.140 Base-Backbone interact. energy: -0.066 local terms energy: -112.736482 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -426.915138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.915138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.000588 (E_RNA) where: Base-Base interactions energy: -301.272 where: short stacking energy: -102.632 Base-Backbone interact. energy: -1.148 local terms energy: -125.580580 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -553.473105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.473105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.757045 (E_RNA) where: Base-Base interactions energy: -387.534 where: short stacking energy: -151.151 Base-Backbone interact. energy: -0.173 local terms energy: -166.050643 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -51.084 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: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -540.955064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.955064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.985027 (E_RNA) where: Base-Base interactions energy: -380.642 where: short stacking energy: -146.068 Base-Backbone interact. energy: -0.003 local terms energy: -160.339921 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -49.049 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: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -538.118711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.118711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.753682 (E_RNA) where: Base-Base interactions energy: -385.958 where: short stacking energy: -149.535 Base-Backbone interact. energy: -0.001 local terms energy: -152.795144 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -49.979 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: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -533.879394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.879394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.077608 (E_RNA) where: Base-Base interactions energy: -373.153 where: short stacking energy: -148.880 Base-Backbone interact. energy: -0.009 local terms energy: -160.915955 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -533.040121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.040121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.242330 (E_RNA) where: Base-Base interactions energy: -376.899 where: short stacking energy: -149.949 Base-Backbone interact. energy: -0.003 local terms energy: -157.088301 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -464.407656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.407656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.463523 (E_RNA) where: Base-Base interactions energy: -334.992 where: short stacking energy: -124.950 Base-Backbone interact. energy: -0.882 local terms energy: -129.723169 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -446.160511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.160511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.352245 (E_RNA) where: Base-Base interactions energy: -326.534 where: short stacking energy: -113.433 Base-Backbone interact. energy: -1.645 local terms energy: -119.172636 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -448.483607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.483607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.314182 (E_RNA) where: Base-Base interactions energy: -319.220 where: short stacking energy: -120.203 Base-Backbone interact. energy: -0.293 local terms energy: -129.906689 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -410.492641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.492641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.749755 (E_RNA) where: Base-Base interactions energy: -306.412 where: short stacking energy: -114.085 Base-Backbone interact. energy: -0.353 local terms energy: -105.985064 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -33.676 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: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -406.859341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.859341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.220098 (E_RNA) where: Base-Base interactions energy: -285.594 where: short stacking energy: -101.818 Base-Backbone interact. energy: 1.031 local terms energy: -124.656431 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -538.270423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.270423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.367620 (E_RNA) where: Base-Base interactions energy: -374.753 where: short stacking energy: -148.265 Base-Backbone interact. energy: -0.011 local terms energy: -163.672868 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -540.746035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.746035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.873285 (E_RNA) where: Base-Base interactions energy: -383.540 where: short stacking energy: -155.023 Base-Backbone interact. energy: -0.488 local terms energy: -156.845183 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -45.089 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: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -545.975917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.975917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.332306 (E_RNA) where: Base-Base interactions energy: -392.942 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.006 local terms energy: -153.384878 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -50.264 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: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -533.136983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.136983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.330896 (E_RNA) where: Base-Base interactions energy: -374.835 where: short stacking energy: -144.632 Base-Backbone interact. energy: -1.213 local terms energy: -157.282992 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -46.895 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: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -523.942886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.942886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.184206 (E_RNA) where: Base-Base interactions energy: -375.949 where: short stacking energy: -148.937 Base-Backbone interact. energy: -0.017 local terms energy: -148.218772 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -49.239 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: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -440.433576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.433576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.745227 (E_RNA) where: Base-Base interactions energy: -325.898 where: short stacking energy: -117.710 Base-Backbone interact. energy: -0.806 local terms energy: -115.040361 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -466.778289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.778289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.308853 (E_RNA) where: Base-Base interactions energy: -345.039 where: short stacking energy: -132.896 Base-Backbone interact. energy: 0.013 local terms energy: -122.282145 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -455.734444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.734444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.526420 (E_RNA) where: Base-Base interactions energy: -331.013 where: short stacking energy: -129.749 Base-Backbone interact. energy: 0.649 local terms energy: -129.162523 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -32.083 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: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -425.734441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.734441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.494880 (E_RNA) where: Base-Base interactions energy: -296.276 where: short stacking energy: -117.670 Base-Backbone interact. energy: -0.575 local terms energy: -133.643896 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -389.815901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.815901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.507895 (E_RNA) where: Base-Base interactions energy: -301.335 where: short stacking energy: -112.965 Base-Backbone interact. energy: 0.476 local terms energy: -90.649276 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -531.827968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.827968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.166756 (E_RNA) where: Base-Base interactions energy: -377.230 where: short stacking energy: -146.712 Base-Backbone interact. energy: -0.281 local terms energy: -154.655217 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -534.463015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.463015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.757728 (E_RNA) where: Base-Base interactions energy: -378.906 where: short stacking energy: -153.526 Base-Backbone interact. energy: -0.008 local terms energy: -155.843566 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -534.318979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.318979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.519132 (E_RNA) where: Base-Base interactions energy: -381.557 where: short stacking energy: -152.467 Base-Backbone interact. energy: -0.007 local terms energy: -152.955145 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -51.171 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: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -533.935371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.935371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.104127 (E_RNA) where: Base-Base interactions energy: -377.427 where: short stacking energy: -148.653 Base-Backbone interact. energy: -0.004 local terms energy: -156.672571 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -522.716360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.716360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.222292 (E_RNA) where: Base-Base interactions energy: -375.942 where: short stacking energy: -148.073 Base-Backbone interact. energy: -0.002 local terms energy: -147.278514 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -449.818373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.818373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.548565 (E_RNA) where: Base-Base interactions energy: -323.155 where: short stacking energy: -123.855 Base-Backbone interact. energy: -0.501 local terms energy: -127.892573 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -32.349 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: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -474.677428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.677428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.031634 (E_RNA) where: Base-Base interactions energy: -343.602 where: short stacking energy: -121.431 Base-Backbone interact. energy: 0.445 local terms energy: -133.874067 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -461.513879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.513879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.645402 (E_RNA) where: Base-Base interactions energy: -345.679 where: short stacking energy: -124.146 Base-Backbone interact. energy: 2.313 local terms energy: -119.279047 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -408.529768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.529768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.476785 (E_RNA) where: Base-Base interactions energy: -309.941 where: short stacking energy: -114.865 Base-Backbone interact. energy: 1.008 local terms energy: -105.543342 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -33.300 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: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -384.143864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.143864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.210639 (E_RNA) where: Base-Base interactions energy: -278.879 where: short stacking energy: -100.396 Base-Backbone interact. energy: -0.141 local terms energy: -107.190335 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -538.098184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.098184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.339672 (E_RNA) where: Base-Base interactions energy: -386.314 where: short stacking energy: -149.939 Base-Backbone interact. energy: -0.004 local terms energy: -152.022036 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -543.705798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.705798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.023710 (E_RNA) where: Base-Base interactions energy: -386.042 where: short stacking energy: -147.965 Base-Backbone interact. energy: -0.001 local terms energy: -158.401375 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -533.076239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.076239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.327687 (E_RNA) where: Base-Base interactions energy: -379.007 where: short stacking energy: -147.135 Base-Backbone interact. energy: 3.602 local terms energy: -157.923121 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -533.322028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.322028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.524581 (E_RNA) where: Base-Base interactions energy: -372.577 where: short stacking energy: -151.498 Base-Backbone interact. energy: -0.004 local terms energy: -162.255311 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -524.622292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.622292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.191213 (E_RNA) where: Base-Base interactions energy: -371.959 where: short stacking energy: -151.716 Base-Backbone interact. energy: -0.079 local terms energy: -153.152600 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -474.434215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.434215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.924074 (E_RNA) where: Base-Base interactions energy: -347.910 where: short stacking energy: -120.198 Base-Backbone interact. energy: -1.945 local terms energy: -126.369483 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -447.239978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.239978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.575735 (E_RNA) where: Base-Base interactions energy: -330.859 where: short stacking energy: -119.264 Base-Backbone interact. energy: -1.421 local terms energy: -117.296329 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -451.974607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.974607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.631323 (E_RNA) where: Base-Base interactions energy: -322.559 where: short stacking energy: -125.451 Base-Backbone interact. energy: 2.090 local terms energy: -134.162320 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -393.067944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.067944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.855965 (E_RNA) where: Base-Base interactions energy: -289.048 where: short stacking energy: -108.235 Base-Backbone interact. energy: -0.734 local terms energy: -108.074790 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -27.220 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -421.045112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.045112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.748428 (E_RNA) where: Base-Base interactions energy: -309.856 where: short stacking energy: -106.193 Base-Backbone interact. energy: 1.353 local terms energy: -113.276061 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 0.703 (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: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -549.655467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.655467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.685072 (E_RNA) where: Base-Base interactions energy: -386.135 where: short stacking energy: -149.226 Base-Backbone interact. energy: -0.011 local terms energy: -163.538869 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -43.873 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: 176 Temperature: 0.950000 Total energy: -548.856696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.856696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.275540 (E_RNA) where: Base-Base interactions energy: -382.350 where: short stacking energy: -155.222 Base-Backbone interact. energy: -0.187 local terms energy: -166.738463 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -542.675176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.675176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.982873 (E_RNA) where: Base-Base interactions energy: -378.418 where: short stacking energy: -149.444 Base-Backbone interact. energy: -0.008 local terms energy: -164.556371 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -48.098 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: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -523.498459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.498459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.783658 (E_RNA) where: Base-Base interactions energy: -371.411 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.045 local terms energy: -152.327728 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -49.090 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: 176 Temperature: 1.100000 Total energy: -517.087149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.087149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.533729 (E_RNA) where: Base-Base interactions energy: -379.870 where: short stacking energy: -149.648 Base-Backbone interact. energy: -0.005 local terms energy: -137.658540 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -47.497 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: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -476.802772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.802772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.622426 (E_RNA) where: Base-Base interactions energy: -344.962 where: short stacking energy: -140.546 Base-Backbone interact. energy: -1.366 local terms energy: -131.928831 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -443.170870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.170870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.897805 (E_RNA) where: Base-Base interactions energy: -324.184 where: short stacking energy: -120.074 Base-Backbone interact. energy: 0.262 local terms energy: -119.975497 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -436.713664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.713664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.416847 (E_RNA) where: Base-Base interactions energy: -306.238 where: short stacking energy: -112.316 Base-Backbone interact. energy: -0.985 local terms energy: -131.194097 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -33.248 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -437.952947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.952947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.313140 (E_RNA) where: Base-Base interactions energy: -317.369 where: short stacking energy: -113.868 Base-Backbone interact. energy: -1.060 local terms energy: -119.883714 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -393.183271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.183271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.847203 (E_RNA) where: Base-Base interactions energy: -287.823 where: short stacking energy: -105.533 Base-Backbone interact. energy: -0.347 local terms energy: -111.676988 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -547.711410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.711410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.053591 (E_RNA) where: Base-Base interactions energy: -380.743 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.010 local terms energy: -167.300429 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -47.774 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: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -547.050624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.050624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.225650 (E_RNA) where: Base-Base interactions energy: -389.070 where: short stacking energy: -151.503 Base-Backbone interact. energy: -0.001 local terms energy: -158.154872 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -50.106 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: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -531.754841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.754841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.969832 (E_RNA) where: Base-Base interactions energy: -371.564 where: short stacking energy: -146.720 Base-Backbone interact. energy: -0.002 local terms energy: -160.403964 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -47.106 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: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -527.317694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.317694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.560662 (E_RNA) where: Base-Base interactions energy: -375.434 where: short stacking energy: -149.363 Base-Backbone interact. energy: -0.015 local terms energy: -152.112126 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -47.210 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: 177 Temperature: 1.100000 Total energy: -513.773736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.773736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.118892 (E_RNA) where: Base-Base interactions energy: -366.205 where: short stacking energy: -144.315 Base-Backbone interact. energy: -0.111 local terms energy: -147.803166 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -482.763133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.763133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.046112 (E_RNA) where: Base-Base interactions energy: -359.617 where: short stacking energy: -139.284 Base-Backbone interact. energy: 4.465 local terms energy: -131.706884 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.812 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -458.421451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.421451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.593830 (E_RNA) where: Base-Base interactions energy: -330.894 where: short stacking energy: -117.108 Base-Backbone interact. energy: -0.663 local terms energy: -130.036603 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -449.500741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.500741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.258119 (E_RNA) where: Base-Base interactions energy: -323.038 where: short stacking energy: -119.232 Base-Backbone interact. energy: 0.625 local terms energy: -130.846081 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -436.640343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.640343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.981324 (E_RNA) where: Base-Base interactions energy: -310.604 where: short stacking energy: -114.701 Base-Backbone interact. energy: -2.453 local terms energy: -124.923806 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -31.052 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: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -406.586677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.586677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.922208 (E_RNA) where: Base-Base interactions energy: -301.680 where: short stacking energy: -104.233 Base-Backbone interact. energy: 1.281 local terms energy: -107.522862 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -26.691 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: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -556.945834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.945834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.366488 (E_RNA) where: Base-Base interactions energy: -390.820 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.010 local terms energy: -166.536549 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -551.404754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.404754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.506407 (E_RNA) where: Base-Base interactions energy: -392.887 where: short stacking energy: -160.617 Base-Backbone interact. energy: -0.001 local terms energy: -158.619346 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -48.510 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: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -531.157265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.157265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.696079 (E_RNA) where: Base-Base interactions energy: -379.296 where: short stacking energy: -145.008 Base-Backbone interact. energy: -0.001 local terms energy: -153.350898 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -515.663892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.663892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.227462 (E_RNA) where: Base-Base interactions energy: -355.974 where: short stacking energy: -137.888 Base-Backbone interact. energy: -0.009 local terms energy: -160.244509 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -521.606644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.606644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.432358 (E_RNA) where: Base-Base interactions energy: -372.897 where: short stacking energy: -146.729 Base-Backbone interact. energy: -0.020 local terms energy: -149.514928 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -45.455 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: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -472.117449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.117449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.805807 (E_RNA) where: Base-Base interactions energy: -334.658 where: short stacking energy: -123.694 Base-Backbone interact. energy: 0.277 local terms energy: -139.424272 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -453.181277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.181277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.214520 (E_RNA) where: Base-Base interactions energy: -326.830 where: short stacking energy: -125.682 Base-Backbone interact. energy: -0.694 local terms energy: -126.690037 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -35.523 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: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -463.754413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.754413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.810057 (E_RNA) where: Base-Base interactions energy: -332.228 where: short stacking energy: -120.110 Base-Backbone interact. energy: -1.033 local terms energy: -131.549642 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -444.665444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.665444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.359601 (E_RNA) where: Base-Base interactions energy: -309.255 where: short stacking energy: -116.982 Base-Backbone interact. energy: -1.568 local terms energy: -135.536261 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -410.566542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.566542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.513995 (E_RNA) where: Base-Base interactions energy: -302.267 where: short stacking energy: -93.397 Base-Backbone interact. energy: 0.833 local terms energy: -114.079482 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 4.947 (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: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -546.985625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.985625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.114957 (E_RNA) where: Base-Base interactions energy: -386.323 where: short stacking energy: -154.288 Base-Backbone interact. energy: -1.293 local terms energy: -159.499370 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -540.820772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.820772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.199062 (E_RNA) where: Base-Base interactions energy: -387.012 where: short stacking energy: -148.771 Base-Backbone interact. energy: -0.003 local terms energy: -154.184309 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -48.902 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: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -527.214049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.214049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.755268 (E_RNA) where: Base-Base interactions energy: -385.083 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.004 local terms energy: -143.727525 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -514.146397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.146397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.408271 (E_RNA) where: Base-Base interactions energy: -364.131 where: short stacking energy: -143.915 Base-Backbone interact. energy: -0.005 local terms energy: -150.272920 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -45.134 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: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -514.608170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.608170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.897818 (E_RNA) where: Base-Base interactions energy: -364.392 where: short stacking energy: -136.322 Base-Backbone interact. energy: -0.104 local terms energy: -150.401804 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -43.771 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: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -468.121273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.121273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.181067 (E_RNA) where: Base-Base interactions energy: -336.131 where: short stacking energy: -125.077 Base-Backbone interact. energy: -0.167 local terms energy: -132.883688 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 1.060 (S_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: 179 Temperature: 1.200000 Total energy: -473.571265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.571265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.951824 (E_RNA) where: Base-Base interactions energy: -349.241 where: short stacking energy: -132.583 Base-Backbone interact. energy: -0.500 local terms energy: -125.210187 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -31.225 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: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -448.241639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.241639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.473258 (E_RNA) where: Base-Base interactions energy: -325.441 where: short stacking energy: -128.110 Base-Backbone interact. energy: -1.216 local terms energy: -123.815993 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -439.774868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.774868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.748775 (E_RNA) where: Base-Base interactions energy: -304.856 where: short stacking energy: -113.865 Base-Backbone interact. energy: -1.165 local terms energy: -138.728100 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -390.898928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.898928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.962183 (E_RNA) where: Base-Base interactions energy: -282.062 where: short stacking energy: -100.476 Base-Backbone interact. energy: 2.705 local terms energy: -115.604785 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -31.324 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: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -554.332652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.332652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.401738 (E_RNA) where: Base-Base interactions energy: -391.855 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.005 local terms energy: -162.541735 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -50.543 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: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -545.435559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.435559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.904546 (E_RNA) where: Base-Base interactions energy: -392.065 where: short stacking energy: -154.332 Base-Backbone interact. energy: -0.002 local terms energy: -153.837690 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -51.421 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: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -536.985042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.985042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.140982 (E_RNA) where: Base-Base interactions energy: -383.885 where: short stacking energy: -150.720 Base-Backbone interact. energy: -0.239 local terms energy: -153.016836 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -533.452147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.452147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.734959 (E_RNA) where: Base-Base interactions energy: -374.768 where: short stacking energy: -144.305 Base-Backbone interact. energy: 0.094 local terms energy: -159.060339 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -48.946 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: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -518.025494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.025494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.106155 (E_RNA) where: Base-Base interactions energy: -369.276 where: short stacking energy: -147.712 Base-Backbone interact. energy: -0.006 local terms energy: -148.824257 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -457.245225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.245225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.889113 (E_RNA) where: Base-Base interactions energy: -316.749 where: short stacking energy: -113.404 Base-Backbone interact. energy: -0.470 local terms energy: -141.670521 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -465.993815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.993815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.013719 (E_RNA) where: Base-Base interactions energy: -349.775 where: short stacking energy: -126.992 Base-Backbone interact. energy: -0.257 local terms energy: -117.200075 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -450.572811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.572811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.021246 (E_RNA) where: Base-Base interactions energy: -325.767 where: short stacking energy: -121.707 Base-Backbone interact. energy: 2.144 local terms energy: -129.398867 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 2.448 (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: 180 Temperature: 1.300000 Total energy: -441.044057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.044057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.707261 (E_RNA) where: Base-Base interactions energy: -324.355 where: short stacking energy: -121.371 Base-Backbone interact. energy: -0.588 local terms energy: -116.764466 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -32.518 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: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -404.751481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.751481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.494238 (E_RNA) where: Base-Base interactions energy: -293.510 where: short stacking energy: -103.756 Base-Backbone interact. energy: -0.378 local terms energy: -112.605928 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -26.146 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -540.245794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.245794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.489017 (E_RNA) where: Base-Base interactions energy: -382.737 where: short stacking energy: -149.957 Base-Backbone interact. energy: -0.294 local terms energy: -157.458625 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -48.006 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: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -554.272504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.272504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.294243 (E_RNA) where: Base-Base interactions energy: -390.683 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.001 local terms energy: -163.704916 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -526.362069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.362069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.706064 (E_RNA) where: Base-Base interactions energy: -377.359 where: short stacking energy: -144.570 Base-Backbone interact. energy: -0.006 local terms energy: -149.341169 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -47.769 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: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -535.128883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.128883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.296686 (E_RNA) where: Base-Base interactions energy: -388.385 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.007 local terms energy: -146.904096 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -47.780 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: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -515.969714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.969714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.216813 (E_RNA) where: Base-Base interactions energy: -370.144 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.013 local terms energy: -146.060302 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -42.682 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: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -480.760064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.760064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.190835 (E_RNA) where: Base-Base interactions energy: -344.772 where: short stacking energy: -120.984 Base-Backbone interact. energy: -0.866 local terms energy: -136.229572 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -446.893910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.893910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.493236 (E_RNA) where: Base-Base interactions energy: -322.279 where: short stacking energy: -119.559 Base-Backbone interact. energy: 1.333 local terms energy: -132.547233 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -412.703755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.703755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.847943 (E_RNA) where: Base-Base interactions energy: -299.742 where: short stacking energy: -111.988 Base-Backbone interact. energy: -0.508 local terms energy: -117.597942 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -30.873 Dist. restrs. and SS energy: 5.144 (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: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -452.466689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.466689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.393795 (E_RNA) where: Base-Base interactions energy: -336.529 where: short stacking energy: -128.040 Base-Backbone interact. energy: -0.600 local terms energy: -116.264919 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -36.561 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: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -399.300500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.300500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.201480 (E_RNA) where: Base-Base interactions energy: -291.250 where: short stacking energy: -100.227 Base-Backbone interact. energy: 0.388 local terms energy: -112.339286 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -30.501 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -542.330731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.330731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.590330 (E_RNA) where: Base-Base interactions energy: -383.601 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.002 local terms energy: -158.986875 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -48.209 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: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -536.714547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.714547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.991301 (E_RNA) where: Base-Base interactions energy: -387.329 where: short stacking energy: -148.745 Base-Backbone interact. energy: -0.138 local terms energy: -149.524491 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -532.905359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.905359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.994876 (E_RNA) where: Base-Base interactions energy: -383.554 where: short stacking energy: -148.189 Base-Backbone interact. energy: -0.009 local terms energy: -150.095318 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -517.001366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.001366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.427498 (E_RNA) where: Base-Base interactions energy: -365.436 where: short stacking energy: -139.351 Base-Backbone interact. energy: 0.450 local terms energy: -152.441673 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -519.128508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.128508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.441720 (E_RNA) where: Base-Base interactions energy: -373.145 where: short stacking energy: -150.949 Base-Backbone interact. energy: -0.010 local terms energy: -147.545793 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -474.458391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.458391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.978081 (E_RNA) where: Base-Base interactions energy: -346.989 where: short stacking energy: -122.414 Base-Backbone interact. energy: -1.254 local terms energy: -126.735605 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -34.385 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: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -441.256342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.256342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.996304 (E_RNA) where: Base-Base interactions energy: -323.064 where: short stacking energy: -119.868 Base-Backbone interact. energy: 3.022 local terms energy: -124.021498 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -438.154597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.154597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.642277 (E_RNA) where: Base-Base interactions energy: -301.706 where: short stacking energy: -109.352 Base-Backbone interact. energy: -1.910 local terms energy: -137.070247 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -409.496886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.496886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.398232 (E_RNA) where: Base-Base interactions energy: -292.577 where: short stacking energy: -100.221 Base-Backbone interact. energy: 3.568 local terms energy: -123.388952 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -436.613991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.613991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.173017 (E_RNA) where: Base-Base interactions energy: -318.206 where: short stacking energy: -122.077 Base-Backbone interact. energy: 1.131 local terms energy: -123.098347 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 3.559 (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: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -553.640115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.640115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.222100 (E_RNA) where: Base-Base interactions energy: -382.563 where: short stacking energy: -153.126 Base-Backbone interact. energy: -0.295 local terms energy: -171.364423 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -541.912803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.912803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.077795 (E_RNA) where: Base-Base interactions energy: -382.025 where: short stacking energy: -149.992 Base-Backbone interact. energy: -0.822 local terms energy: -159.230341 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -48.792 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: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -537.896364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.896364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.933757 (E_RNA) where: Base-Base interactions energy: -383.885 where: short stacking energy: -152.477 Base-Backbone interact. energy: -0.003 local terms energy: -154.045618 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -51.330 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: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -527.386115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.386115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.886571 (E_RNA) where: Base-Base interactions energy: -371.814 where: short stacking energy: -148.368 Base-Backbone interact. energy: -0.029 local terms energy: -156.043292 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -49.930 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: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -514.808159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.808159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.887189 (E_RNA) where: Base-Base interactions energy: -366.521 where: short stacking energy: -146.569 Base-Backbone interact. energy: -0.035 local terms energy: -149.331923 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -482.761355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.761355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.431467 (E_RNA) where: Base-Base interactions energy: -345.346 where: short stacking energy: -135.054 Base-Backbone interact. energy: 2.796 local terms energy: -140.881983 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -445.486505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.486505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.162260 (E_RNA) where: Base-Base interactions energy: -314.406 where: short stacking energy: -117.939 Base-Backbone interact. energy: -1.376 local terms energy: -132.379783 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -35.135 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: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -421.895658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.895658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.043389 (E_RNA) where: Base-Base interactions energy: -303.079 where: short stacking energy: -119.272 Base-Backbone interact. energy: 1.381 local terms energy: -125.345077 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -30.747 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: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -416.345116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.345116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.581541 (E_RNA) where: Base-Base interactions energy: -304.231 where: short stacking energy: -107.732 Base-Backbone interact. energy: 0.458 local terms energy: -114.809117 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -29.894 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -432.102899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.102899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.230824 (E_RNA) where: Base-Base interactions energy: -319.999 where: short stacking energy: -116.041 Base-Backbone interact. energy: -0.393 local terms energy: -112.838877 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -546.814000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.814000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.970783 (E_RNA) where: Base-Base interactions energy: -390.842 where: short stacking energy: -154.092 Base-Backbone interact. energy: -0.002 local terms energy: -156.127040 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -47.703 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: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -548.372284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.372284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.715954 (E_RNA) where: Base-Base interactions energy: -385.202 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.007 local terms energy: -163.506112 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -49.994 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: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -541.057260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.057260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.359192 (E_RNA) where: Base-Base interactions energy: -387.638 where: short stacking energy: -153.976 Base-Backbone interact. energy: -0.239 local terms energy: -153.482276 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -47.650 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: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -531.415756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.415756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.717285 (E_RNA) where: Base-Base interactions energy: -375.054 where: short stacking energy: -147.543 Base-Backbone interact. energy: -0.031 local terms energy: -156.632648 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -522.563062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.563062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.880247 (E_RNA) where: Base-Base interactions energy: -370.539 where: short stacking energy: -148.489 Base-Backbone interact. energy: -0.000 local terms energy: -152.340613 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -50.204 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: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -480.552488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.552488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.545538 (E_RNA) where: Base-Base interactions energy: -352.449 where: short stacking energy: -134.259 Base-Backbone interact. energy: 1.470 local terms energy: -130.566016 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -38.325 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: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -466.698461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.698461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.541223 (E_RNA) where: Base-Base interactions energy: -323.980 where: short stacking energy: -112.097 Base-Backbone interact. energy: 0.239 local terms energy: -144.800700 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -425.360236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.360236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.256817 (E_RNA) where: Base-Base interactions energy: -308.123 where: short stacking energy: -110.306 Base-Backbone interact. energy: -0.414 local terms energy: -119.719853 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. 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: -408.564541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.564541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.783371 (E_RNA) where: Base-Base interactions energy: -302.744 where: short stacking energy: -108.726 Base-Backbone interact. energy: -0.086 local terms energy: -107.953036 where: bonds (distance) C4'-P energy: -11.704 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -408.353228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.353228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.095405 (E_RNA) where: Base-Base interactions energy: -289.873 where: short stacking energy: -105.225 Base-Backbone interact. energy: -1.602 local terms energy: -122.620309 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 5.742 (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: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -554.363697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.363697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.812953 (E_RNA) where: Base-Base interactions energy: -393.915 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.003 local terms energy: -160.894584 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -49.181 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: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -543.372271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.372271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.517640 (E_RNA) where: Base-Base interactions energy: -381.210 where: short stacking energy: -151.927 Base-Backbone interact. energy: -0.009 local terms energy: -162.298491 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -537.745980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.745980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.080958 (E_RNA) where: Base-Base interactions energy: -380.345 where: short stacking energy: -152.493 Base-Backbone interact. energy: -0.008 local terms energy: -157.728158 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -525.781647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.781647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.055228 (E_RNA) where: Base-Base interactions energy: -379.423 where: short stacking energy: -147.458 Base-Backbone interact. energy: -0.007 local terms energy: -146.625300 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -529.753935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.753935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.903234 (E_RNA) where: Base-Base interactions energy: -379.327 where: short stacking energy: -150.491 Base-Backbone interact. energy: 0.937 local terms energy: -151.513224 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -473.068092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.068092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.275433 (E_RNA) where: Base-Base interactions energy: -332.732 where: short stacking energy: -125.761 Base-Backbone interact. energy: 1.674 local terms energy: -143.217307 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -477.740152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.740152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.397427 (E_RNA) where: Base-Base interactions energy: -330.142 where: short stacking energy: -124.433 Base-Backbone interact. energy: 0.447 local terms energy: -149.702938 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -427.490055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.490055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.833205 (E_RNA) where: Base-Base interactions energy: -304.483 where: short stacking energy: -109.547 Base-Backbone interact. energy: -0.344 local terms energy: -127.354762 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -413.789869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.789869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.701767 (E_RNA) where: Base-Base interactions energy: -292.187 where: short stacking energy: -106.881 Base-Backbone interact. energy: 0.653 local terms energy: -127.167557 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -423.579693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.579693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.362454 (E_RNA) where: Base-Base interactions energy: -304.740 where: short stacking energy: -105.036 Base-Backbone interact. energy: 0.485 local terms energy: -120.107802 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -558.411324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.411324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.934743 (E_RNA) where: Base-Base interactions energy: -380.995 where: short stacking energy: -150.480 Base-Backbone interact. energy: -0.001 local terms energy: -177.938536 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -52.050 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: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -553.399614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.399614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.687498 (E_RNA) where: Base-Base interactions energy: -385.596 where: short stacking energy: -153.720 Base-Backbone interact. energy: -0.005 local terms energy: -168.086514 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -52.781 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -534.791103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.791103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.907309 (E_RNA) where: Base-Base interactions energy: -378.989 where: short stacking energy: -149.550 Base-Backbone interact. energy: -0.408 local terms energy: -155.510926 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -47.102 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: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -524.901402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.901402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.203432 (E_RNA) where: Base-Base interactions energy: -370.593 where: short stacking energy: -144.072 Base-Backbone interact. energy: -0.006 local terms energy: -154.603676 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -46.092 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: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -472.286559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.286559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.823720 (E_RNA) where: Base-Base interactions energy: -337.577 where: short stacking energy: -129.353 Base-Backbone interact. energy: -0.113 local terms energy: -135.133237 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -37.276 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: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -507.925978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.925978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.151190 (E_RNA) where: Base-Base interactions energy: -363.818 where: short stacking energy: -140.872 Base-Backbone interact. energy: -0.030 local terms energy: -144.303040 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -45.929 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: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -454.557763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.557763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.797114 (E_RNA) where: Base-Base interactions energy: -334.197 where: short stacking energy: -121.720 Base-Backbone interact. energy: 3.088 local terms energy: -123.939485 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -460.910582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.910582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.520220 (E_RNA) where: Base-Base interactions energy: -338.005 where: short stacking energy: -133.246 Base-Backbone interact. energy: 4.242 local terms energy: -129.757151 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -427.033830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.033830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.415303 (E_RNA) where: Base-Base interactions energy: -298.623 where: short stacking energy: -111.661 Base-Backbone interact. energy: -0.400 local terms energy: -130.391966 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -32.676 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: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -421.501880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.501880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.961473 (E_RNA) where: Base-Base interactions energy: -311.116 where: short stacking energy: -111.987 Base-Backbone interact. energy: 1.171 local terms energy: -114.017044 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -549.213279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.213279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.388823 (E_RNA) where: Base-Base interactions energy: -392.841 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.006 local terms energy: -156.541960 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -49.492 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: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -547.791891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.791891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.056253 (E_RNA) where: Base-Base interactions energy: -387.796 where: short stacking energy: -158.960 Base-Backbone interact. energy: -0.291 local terms energy: -159.969378 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -51.988 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: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -525.189857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.189857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.779026 (E_RNA) where: Base-Base interactions energy: -377.523 where: short stacking energy: -147.698 Base-Backbone interact. energy: -0.083 local terms energy: -148.530432 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -523.858056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.858056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.099474 (E_RNA) where: Base-Base interactions energy: -363.933 where: short stacking energy: -138.215 Base-Backbone interact. energy: -0.014 local terms energy: -160.152913 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -43.525 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: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -478.502401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.502401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.479187 (E_RNA) where: Base-Base interactions energy: -346.834 where: short stacking energy: -128.059 Base-Backbone interact. energy: 3.126 local terms energy: -137.771157 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -511.656134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.656134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.923553 (E_RNA) where: Base-Base interactions energy: -354.756 where: short stacking energy: -136.909 Base-Backbone interact. energy: -0.530 local terms energy: -156.636797 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -443.732202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.732202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.393341 (E_RNA) where: Base-Base interactions energy: -331.785 where: short stacking energy: -123.009 Base-Backbone interact. energy: -0.918 local terms energy: -112.690372 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -419.216902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.216902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.809444 (E_RNA) where: Base-Base interactions energy: -313.701 where: short stacking energy: -107.090 Base-Backbone interact. energy: -0.427 local terms energy: -109.681506 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -31.012 Dist. restrs. and SS energy: 4.593 (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: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -433.073018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.073018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.174692 (E_RNA) where: Base-Base interactions energy: -315.952 where: short stacking energy: -116.536 Base-Backbone interact. energy: 2.371 local terms energy: -123.593661 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -413.073243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.073243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.911083 (E_RNA) where: Base-Base interactions energy: -296.497 where: short stacking energy: -107.943 Base-Backbone interact. energy: -0.127 local terms energy: -122.619566 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.333 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -540.831624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.831624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.921973 (E_RNA) where: Base-Base interactions energy: -381.312 where: short stacking energy: -152.869 Base-Backbone interact. energy: -0.001 local terms energy: -159.609441 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -48.444 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: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -542.741104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.741104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.906345 (E_RNA) where: Base-Base interactions energy: -386.018 where: short stacking energy: -154.424 Base-Backbone interact. energy: -0.004 local terms energy: -156.884668 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -49.047 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: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -534.133711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.133711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.505940 (E_RNA) where: Base-Base interactions energy: -374.617 where: short stacking energy: -150.258 Base-Backbone interact. energy: -0.006 local terms energy: -159.883095 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -48.684 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: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -515.235721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.235721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.534987 (E_RNA) where: Base-Base interactions energy: -365.364 where: short stacking energy: -133.235 Base-Backbone interact. energy: -0.014 local terms energy: -150.156873 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -517.182801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.182801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.430098 (E_RNA) where: Base-Base interactions energy: -364.319 where: short stacking energy: -147.059 Base-Backbone interact. energy: -0.068 local terms energy: -153.042371 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -45.829 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: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -452.779820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.779820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.801078 (E_RNA) where: Base-Base interactions energy: -329.123 where: short stacking energy: -116.587 Base-Backbone interact. energy: 0.005 local terms energy: -126.682442 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 3.021 (S_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: 188 Temperature: 1.200000 Total energy: -449.854762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.854762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.266750 (E_RNA) where: Base-Base interactions energy: -334.633 where: short stacking energy: -123.794 Base-Backbone interact. energy: 2.396 local terms energy: -119.699830 where: bonds (distance) C4'-P energy: -11.479 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -435.591254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.591254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.041909 (E_RNA) where: Base-Base interactions energy: -311.457 where: short stacking energy: -118.127 Base-Backbone interact. energy: -0.189 local terms energy: -125.396200 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -33.479 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: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -440.541857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.541857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.301765 (E_RNA) where: Base-Base interactions energy: -321.635 where: short stacking energy: -116.540 Base-Backbone interact. energy: 8.488 local terms energy: -129.154600 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -400.971122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.971122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.940823 (E_RNA) where: Base-Base interactions energy: -290.809 where: short stacking energy: -108.142 Base-Backbone interact. energy: -0.313 local terms energy: -112.818846 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -542.525441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.525441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.650298 (E_RNA) where: Base-Base interactions energy: -387.226 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.013 local terms energy: -155.411285 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -540.122840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.122840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.299066 (E_RNA) where: Base-Base interactions energy: -382.976 where: short stacking energy: -148.026 Base-Backbone interact. energy: -1.281 local terms energy: -156.041550 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -541.261720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.261720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.567550 (E_RNA) where: Base-Base interactions energy: -373.753 where: short stacking energy: -144.917 Base-Backbone interact. energy: -0.001 local terms energy: -167.813085 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -47.400 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: 189 Temperature: 1.050000 Total energy: -520.815745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.815745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.024739 (E_RNA) where: Base-Base interactions energy: -367.684 where: short stacking energy: -146.538 Base-Backbone interact. energy: -0.020 local terms energy: -153.320183 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -45.941 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: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -520.691052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.691052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.869327 (E_RNA) where: Base-Base interactions energy: -380.261 where: short stacking energy: -145.409 Base-Backbone interact. energy: -0.016 local terms energy: -140.592549 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -471.876370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.876370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.142388 (E_RNA) where: Base-Base interactions energy: -343.935 where: short stacking energy: -122.143 Base-Backbone interact. energy: 1.245 local terms energy: -130.714329 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -455.081516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.081516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.997178 (E_RNA) where: Base-Base interactions energy: -328.038 where: short stacking energy: -113.589 Base-Backbone interact. energy: -0.066 local terms energy: -128.894063 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. 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: -435.085199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.085199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.422230 (E_RNA) where: Base-Base interactions energy: -302.167 where: short stacking energy: -100.487 Base-Backbone interact. energy: -0.124 local terms energy: -134.130932 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -33.510 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: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -444.341776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.341776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.599421 (E_RNA) where: Base-Base interactions energy: -324.860 where: short stacking energy: -114.138 Base-Backbone interact. energy: -0.974 local terms energy: -119.765417 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -376.272788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.272788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.343138 (E_RNA) where: Base-Base interactions energy: -264.221 where: short stacking energy: -97.591 Base-Backbone interact. energy: -0.212 local terms energy: -117.910085 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -548.433002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.433002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.851200 (E_RNA) where: Base-Base interactions energy: -381.244 where: short stacking energy: -151.665 Base-Backbone interact. energy: -0.005 local terms energy: -167.601975 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -49.380 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: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -539.413888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.413888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.462525 (E_RNA) where: Base-Base interactions energy: -377.603 where: short stacking energy: -150.216 Base-Backbone interact. energy: -0.166 local terms energy: -161.694239 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -49.062 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: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -532.085808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.085808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.374542 (E_RNA) where: Base-Base interactions energy: -383.572 where: short stacking energy: -150.196 Base-Backbone interact. energy: -0.003 local terms energy: -148.799229 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -46.960 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: 190 Temperature: 1.050000 Total energy: -533.015958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.015958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.404785 (E_RNA) where: Base-Base interactions energy: -380.475 where: short stacking energy: -150.091 Base-Backbone interact. energy: -0.002 local terms energy: -152.927733 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -47.934 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: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -492.852659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.852659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.437533 (E_RNA) where: Base-Base interactions energy: -353.145 where: short stacking energy: -133.713 Base-Backbone interact. energy: 1.410 local terms energy: -141.728372 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -514.459328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.459328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.901179 (E_RNA) where: Base-Base interactions energy: -362.700 where: short stacking energy: -147.745 Base-Backbone interact. energy: -0.020 local terms energy: -152.181134 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -45.134 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: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -426.017621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.017621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.307340 (E_RNA) where: Base-Base interactions energy: -297.486 where: short stacking energy: -109.804 Base-Backbone interact. energy: -0.463 local terms energy: -131.358185 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -433.141469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.141469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.167696 (E_RNA) where: Base-Base interactions energy: -312.298 where: short stacking energy: -113.268 Base-Backbone interact. energy: -0.267 local terms energy: -121.602686 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -415.001858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.001858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.198754 (E_RNA) where: Base-Base interactions energy: -295.913 where: short stacking energy: -110.352 Base-Backbone interact. energy: -0.252 local terms energy: -122.034306 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -385.529050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.529050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.525861 (E_RNA) where: Base-Base interactions energy: -266.311 where: short stacking energy: -105.173 Base-Backbone interact. energy: -1.133 local terms energy: -123.081978 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 4.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -551.220679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.220679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.390019 (E_RNA) where: Base-Base interactions energy: -393.743 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.003 local terms energy: -157.644655 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -52.054 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: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -534.676056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.676056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.883146 (E_RNA) where: Base-Base interactions energy: -377.264 where: short stacking energy: -145.354 Base-Backbone interact. energy: -0.122 local terms energy: -157.496920 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -527.687145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.687145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.016941 (E_RNA) where: Base-Base interactions energy: -379.966 where: short stacking energy: -152.688 Base-Backbone interact. energy: -0.007 local terms energy: -148.044357 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -44.852 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: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -492.205759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.205759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.786430 (E_RNA) where: Base-Base interactions energy: -355.077 where: short stacking energy: -131.158 Base-Backbone interact. energy: -0.959 local terms energy: -136.751312 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -37.162 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: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -514.632976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.632976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.057991 (E_RNA) where: Base-Base interactions energy: -368.789 where: short stacking energy: -146.786 Base-Backbone interact. energy: -0.017 local terms energy: -146.252750 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -49.072 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: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -510.083669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.083669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.168209 (E_RNA) where: Base-Base interactions energy: -368.553 where: short stacking energy: -141.263 Base-Backbone interact. energy: -0.017 local terms energy: -141.598150 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -43.470 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: 191 Temperature: 1.200000 Total energy: -409.429261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.429261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.179350 (E_RNA) where: Base-Base interactions energy: -294.076 where: short stacking energy: -109.410 Base-Backbone interact. energy: -0.437 local terms energy: -117.665755 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -433.900002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.900002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.735954 (E_RNA) where: Base-Base interactions energy: -311.054 where: short stacking energy: -110.916 Base-Backbone interact. energy: -0.706 local terms energy: -125.976529 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -429.038950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.038950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.701947 (E_RNA) where: Base-Base interactions energy: -299.439 where: short stacking energy: -112.732 Base-Backbone interact. energy: 0.667 local terms energy: -135.929272 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -383.353356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.353356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.814183 (E_RNA) where: Base-Base interactions energy: -277.917 where: short stacking energy: -98.445 Base-Backbone interact. energy: -0.808 local terms energy: -111.089662 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -560.068642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.068642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.264760 (E_RNA) where: Base-Base interactions energy: -386.071 where: short stacking energy: -151.735 Base-Backbone interact. energy: -0.001 local terms energy: -174.193206 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -49.738 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: 192 Temperature: 0.950000 Total energy: -553.930950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.930950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.052274 (E_RNA) where: Base-Base interactions energy: -393.483 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.240 local terms energy: -160.329850 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -530.409975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.409975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.446579 (E_RNA) where: Base-Base interactions energy: -384.109 where: short stacking energy: -148.276 Base-Backbone interact. energy: -0.549 local terms energy: -145.788821 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -46.589 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: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -495.241211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.241211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.293227 (E_RNA) where: Base-Base interactions energy: -365.642 where: short stacking energy: -134.476 Base-Backbone interact. energy: -0.862 local terms energy: -129.789298 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -34.903 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: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -514.439326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.439326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.782558 (E_RNA) where: Base-Base interactions energy: -357.625 where: short stacking energy: -137.239 Base-Backbone interact. energy: -0.282 local terms energy: -156.875171 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -44.564 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: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -501.429287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.429287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.070214 (E_RNA) where: Base-Base interactions energy: -358.030 where: short stacking energy: -136.678 Base-Backbone interact. energy: 1.186 local terms energy: -145.226442 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -45.709 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: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -460.645090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.645090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.825409 (E_RNA) where: Base-Base interactions energy: -341.819 where: short stacking energy: -120.687 Base-Backbone interact. energy: 0.139 local terms energy: -120.529485 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -388.782445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.782445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.934113 (E_RNA) where: Base-Base interactions energy: -273.422 where: short stacking energy: -94.613 Base-Backbone interact. energy: -0.049 local terms energy: -121.462619 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -438.119437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.119437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.491395 (E_RNA) where: Base-Base interactions energy: -318.396 where: short stacking energy: -123.687 Base-Backbone interact. energy: -0.523 local terms energy: -122.571721 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -37.504 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: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -371.255232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.255232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.543193 (E_RNA) where: Base-Base interactions energy: -272.861 where: short stacking energy: -99.038 Base-Backbone interact. energy: -0.881 local terms energy: -108.800444 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -25.427 Dist. restrs. and SS energy: 11.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -552.882291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.882291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.963827 (E_RNA) where: Base-Base interactions energy: -387.231 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.000 local terms energy: -165.732391 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -48.900 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: 193 Temperature: 0.950000 Total energy: -544.266818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.266818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.620588 (E_RNA) where: Base-Base interactions energy: -384.693 where: short stacking energy: -154.171 Base-Backbone interact. energy: -0.015 local terms energy: -159.912764 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -50.219 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: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -538.782871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.782871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.877478 (E_RNA) where: Base-Base interactions energy: -383.984 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.001 local terms energy: -154.892471 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -48.893 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: 193 Temperature: 1.050000 Total energy: -513.474101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.474101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.574794 (E_RNA) where: Base-Base interactions energy: -365.832 where: short stacking energy: -143.592 Base-Backbone interact. energy: -0.032 local terms energy: -147.710402 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -44.323 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: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -469.201659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.201659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.089070 (E_RNA) where: Base-Base interactions energy: -340.083 where: short stacking energy: -127.446 Base-Backbone interact. energy: -0.026 local terms energy: -130.980246 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -38.543 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: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -506.587423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.587423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.950661 (E_RNA) where: Base-Base interactions energy: -360.588 where: short stacking energy: -141.175 Base-Backbone interact. energy: 1.284 local terms energy: -148.205189 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -459.504042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.504042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.868886 (E_RNA) where: Base-Base interactions energy: -329.768 where: short stacking energy: -119.603 Base-Backbone interact. energy: -1.250 local terms energy: -130.851053 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -413.715669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.715669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.958082 (E_RNA) where: Base-Base interactions energy: -305.760 where: short stacking energy: -101.190 Base-Backbone interact. energy: 0.908 local terms energy: -111.106283 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -384.128422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.128422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.217804 (E_RNA) where: Base-Base interactions energy: -278.703 where: short stacking energy: -106.463 Base-Backbone interact. energy: 1.777 local terms energy: -116.291895 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 9.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -400.842790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.842790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.067689 (E_RNA) where: Base-Base interactions energy: -287.234 where: short stacking energy: -108.102 Base-Backbone interact. energy: -0.288 local terms energy: -115.545613 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -552.834316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.834316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.145421 (E_RNA) where: Base-Base interactions energy: -385.870 where: short stacking energy: -154.686 Base-Backbone interact. energy: -0.002 local terms energy: -167.274006 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -47.449 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: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -537.616308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.616308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.189254 (E_RNA) where: Base-Base interactions energy: -386.679 where: short stacking energy: -151.379 Base-Backbone interact. energy: -0.001 local terms energy: -151.510022 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -47.044 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: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -514.726867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.726867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.942437 (E_RNA) where: Base-Base interactions energy: -372.149 where: short stacking energy: -143.951 Base-Backbone interact. energy: -0.004 local terms energy: -142.788780 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -46.264 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: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -521.986049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.986049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.422849 (E_RNA) where: Base-Base interactions energy: -372.137 where: short stacking energy: -142.263 Base-Backbone interact. energy: -0.001 local terms energy: -150.284222 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -46.302 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: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -508.273556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.273556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.480050 (E_RNA) where: Base-Base interactions energy: -362.755 where: short stacking energy: -142.066 Base-Backbone interact. energy: -0.122 local terms energy: -146.555559 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -483.686369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.686369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.900578 (E_RNA) where: Base-Base interactions energy: -365.247 where: short stacking energy: -139.422 Base-Backbone interact. energy: 9.906 local terms energy: -128.559767 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -36.358 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: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -454.504581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.504581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.597889 (E_RNA) where: Base-Base interactions energy: -325.377 where: short stacking energy: -119.931 Base-Backbone interact. energy: -1.438 local terms energy: -130.782862 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -445.514270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.514270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.666839 (E_RNA) where: Base-Base interactions energy: -321.230 where: short stacking energy: -119.662 Base-Backbone interact. energy: -0.737 local terms energy: -126.699886 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -34.347 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: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -422.771260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.771260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.795439 (E_RNA) where: Base-Base interactions energy: -319.060 where: short stacking energy: -108.522 Base-Backbone interact. energy: -0.061 local terms energy: -109.674943 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -369.675513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.675513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.800276 (E_RNA) where: Base-Base interactions energy: -279.616 where: short stacking energy: -106.444 Base-Backbone interact. energy: -0.054 local terms energy: -99.129802 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 9.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -546.262576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.262576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.459080 (E_RNA) where: Base-Base interactions energy: -389.099 where: short stacking energy: -150.560 Base-Backbone interact. energy: -0.240 local terms energy: -157.119924 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -46.865 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: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -539.127716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.127716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.427661 (E_RNA) where: Base-Base interactions energy: -376.755 where: short stacking energy: -147.724 Base-Backbone interact. energy: -0.002 local terms energy: -162.670786 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -48.566 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: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -522.410961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.410961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.894119 (E_RNA) where: Base-Base interactions energy: -367.197 where: short stacking energy: -141.284 Base-Backbone interact. energy: -0.298 local terms energy: -155.398558 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -45.356 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: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -519.548021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.548021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.950961 (E_RNA) where: Base-Base interactions energy: -371.751 where: short stacking energy: -143.980 Base-Backbone interact. energy: -0.005 local terms energy: -148.194787 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -48.360 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: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -514.183606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.183606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.959381 (E_RNA) where: Base-Base interactions energy: -361.953 where: short stacking energy: -140.812 Base-Backbone interact. energy: -0.050 local terms energy: -153.168155 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.776 (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: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -470.090599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.090599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.513760 (E_RNA) where: Base-Base interactions energy: -339.109 where: short stacking energy: -125.480 Base-Backbone interact. energy: 0.087 local terms energy: -134.304087 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -471.945298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.945298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.553778 (E_RNA) where: Base-Base interactions energy: -341.458 where: short stacking energy: -129.792 Base-Backbone interact. energy: -0.199 local terms energy: -130.896066 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -31.504 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: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -465.155119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.155119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.288422 (E_RNA) where: Base-Base interactions energy: -328.352 where: short stacking energy: -124.470 Base-Backbone interact. energy: -0.521 local terms energy: -139.415385 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 3.133 (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: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -405.210139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.210139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.485841 (E_RNA) where: Base-Base interactions energy: -300.869 where: short stacking energy: -109.209 Base-Backbone interact. energy: 0.922 local terms energy: -111.539412 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 6.276 (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: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -361.049130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.049130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.068550 (E_RNA) where: Base-Base interactions energy: -253.014 where: short stacking energy: -80.277 Base-Backbone interact. energy: 0.999 local terms energy: -114.053264 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -550.779144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.779144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.919942 (E_RNA) where: Base-Base interactions energy: -389.882 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.004 local terms energy: -161.034192 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -537.593154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.593154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.913476 (E_RNA) where: Base-Base interactions energy: -380.750 where: short stacking energy: -150.953 Base-Backbone interact. energy: -0.001 local terms energy: -157.162181 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -46.474 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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -525.793559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.793559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.962209 (E_RNA) where: Base-Base interactions energy: -366.784 where: short stacking energy: -141.288 Base-Backbone interact. energy: 0.036 local terms energy: -159.213607 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -43.031 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: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -521.439664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.439664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.781488 (E_RNA) where: Base-Base interactions energy: -383.998 where: short stacking energy: -145.901 Base-Backbone interact. energy: 0.665 local terms energy: -138.448217 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -46.429 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: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -506.228034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.228034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.408479 (E_RNA) where: Base-Base interactions energy: -364.774 where: short stacking energy: -138.325 Base-Backbone interact. energy: -0.066 local terms energy: -142.306083 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -477.728998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.728998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.002732 (E_RNA) where: Base-Base interactions energy: -332.101 where: short stacking energy: -128.498 Base-Backbone interact. energy: -0.634 local terms energy: -146.267381 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -42.070 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: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -480.110320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.110320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.155317 (E_RNA) where: Base-Base interactions energy: -337.441 where: short stacking energy: -121.603 Base-Backbone interact. energy: 0.075 local terms energy: -144.788936 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -37.305 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: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -460.652533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.652533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.398816 (E_RNA) where: Base-Base interactions energy: -337.664 where: short stacking energy: -122.154 Base-Backbone interact. energy: -0.904 local terms energy: -122.830907 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -427.194821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.194821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.242488 (E_RNA) where: Base-Base interactions energy: -299.680 where: short stacking energy: -108.095 Base-Backbone interact. energy: -0.406 local terms energy: -130.155726 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. 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: -349.789558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.789558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.236139 (E_RNA) where: Base-Base interactions energy: -246.779 where: short stacking energy: -79.813 Base-Backbone interact. energy: -1.259 local terms energy: -107.198714 where: bonds (distance) C4'-P energy: -11.624 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 5.447 (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: 197 Temperature: 0.900000 Total energy: -548.296431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.296431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.863255 (E_RNA) where: Base-Base interactions energy: -387.245 where: short stacking energy: -152.658 Base-Backbone interact. energy: -0.007 local terms energy: -161.611343 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -49.672 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: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -534.563639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.563639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.117939 (E_RNA) where: Base-Base interactions energy: -372.726 where: short stacking energy: -150.320 Base-Backbone interact. energy: -0.005 local terms energy: -162.387536 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -47.471 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: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -527.913686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.913686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.212225 (E_RNA) where: Base-Base interactions energy: -376.858 where: short stacking energy: -147.550 Base-Backbone interact. energy: -0.003 local terms energy: -151.350804 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -45.680 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: 197 Temperature: 1.050000 Total energy: -508.759778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.759778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.976437 (E_RNA) where: Base-Base interactions energy: -363.696 where: short stacking energy: -140.985 Base-Backbone interact. energy: -0.010 local terms energy: -146.621049 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -511.372439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.372439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.546962 (E_RNA) where: Base-Base interactions energy: -363.602 where: short stacking energy: -137.894 Base-Backbone interact. energy: -0.013 local terms energy: -147.932483 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -470.727489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.727489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.394375 (E_RNA) where: Base-Base interactions energy: -343.420 where: short stacking energy: -129.293 Base-Backbone interact. energy: -0.661 local terms energy: -127.313703 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -35.936 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: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -452.099255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.099255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.327418 (E_RNA) where: Base-Base interactions energy: -315.159 where: short stacking energy: -120.463 Base-Backbone interact. energy: 2.658 local terms energy: -141.950086 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -458.673406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.673406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.101221 (E_RNA) where: Base-Base interactions energy: -326.051 where: short stacking energy: -118.954 Base-Backbone interact. energy: -0.652 local terms energy: -132.397603 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -33.038 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: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -429.018994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.018994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.806405 (E_RNA) where: Base-Base interactions energy: -317.827 where: short stacking energy: -121.181 Base-Backbone interact. energy: -0.978 local terms energy: -112.001077 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -32.908 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -363.759421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.759421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.825892 (E_RNA) where: Base-Base interactions energy: -264.744 where: short stacking energy: -96.790 Base-Backbone interact. energy: 4.527 local terms energy: -111.609181 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 8.066 (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: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -536.886575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.886575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.310324 (E_RNA) where: Base-Base interactions energy: -378.555 where: short stacking energy: -149.401 Base-Backbone interact. energy: -0.249 local terms energy: -158.506721 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -540.706654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.706654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.964800 (E_RNA) where: Base-Base interactions energy: -380.601 where: short stacking energy: -152.565 Base-Backbone interact. energy: -0.002 local terms energy: -160.362255 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -528.181086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.181086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.447332 (E_RNA) where: Base-Base interactions energy: -368.735 where: short stacking energy: -148.851 Base-Backbone interact. energy: -0.581 local terms energy: -159.131859 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -50.085 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: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -536.342646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.342646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.068223 (E_RNA) where: Base-Base interactions energy: -378.736 where: short stacking energy: -147.781 Base-Backbone interact. energy: -0.279 local terms energy: -158.617135 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -524.358394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.358394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.425601 (E_RNA) where: Base-Base interactions energy: -375.585 where: short stacking energy: -148.509 Base-Backbone interact. energy: -0.511 local terms energy: -148.329929 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -47.613 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: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -461.766820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.766820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.133280 (E_RNA) where: Base-Base interactions energy: -323.400 where: short stacking energy: -127.668 Base-Backbone interact. energy: -0.411 local terms energy: -141.322547 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -472.072331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.072331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.611216 (E_RNA) where: Base-Base interactions energy: -345.138 where: short stacking energy: -119.071 Base-Backbone interact. energy: -0.772 local terms energy: -126.701767 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -424.287475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.287475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.665588 (E_RNA) where: Base-Base interactions energy: -313.951 where: short stacking energy: -112.115 Base-Backbone interact. energy: -2.179 local terms energy: -111.018176 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -424.679461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.679461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.727507 (E_RNA) where: Base-Base interactions energy: -313.348 where: short stacking energy: -114.552 Base-Backbone interact. energy: 0.587 local terms energy: -112.966021 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -32.654 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: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -348.863355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.863355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.710282 (E_RNA) where: Base-Base interactions energy: -254.255 where: short stacking energy: -94.749 Base-Backbone interact. energy: 0.582 local terms energy: -104.071484 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 8.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -538.247207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.247207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.696378 (E_RNA) where: Base-Base interactions energy: -382.995 where: short stacking energy: -150.469 Base-Backbone interact. energy: -0.034 local terms energy: -155.666888 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -47.358 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: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -533.903017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.903017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.043025 (E_RNA) where: Base-Base interactions energy: -381.334 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.002 local terms energy: -153.289216 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -533.719188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.719188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.933170 (E_RNA) where: Base-Base interactions energy: -373.222 where: short stacking energy: -146.377 Base-Backbone interact. energy: -0.003 local terms energy: -160.708026 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -534.294761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.294761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.585023 (E_RNA) where: Base-Base interactions energy: -379.133 where: short stacking energy: -148.487 Base-Backbone interact. energy: -0.001 local terms energy: -155.451891 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -48.482 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: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -521.270110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.270110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.383504 (E_RNA) where: Base-Base interactions energy: -370.962 where: short stacking energy: -143.469 Base-Backbone interact. energy: -0.002 local terms energy: -150.419450 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -44.295 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: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -483.229089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.229089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.492111 (E_RNA) where: Base-Base interactions energy: -342.161 where: short stacking energy: -130.362 Base-Backbone interact. energy: -1.907 local terms energy: -140.424275 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -426.452522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.452522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.246458 (E_RNA) where: Base-Base interactions energy: -308.606 where: short stacking energy: -117.278 Base-Backbone interact. energy: 0.242 local terms energy: -122.882424 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -28.809 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -459.736015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.736015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.169246 (E_RNA) where: Base-Base interactions energy: -339.419 where: short stacking energy: -122.570 Base-Backbone interact. energy: -0.295 local terms energy: -120.455011 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -39.083 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: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -443.208675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.208675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.181497 (E_RNA) where: Base-Base interactions energy: -321.679 where: short stacking energy: -118.833 Base-Backbone interact. energy: -0.642 local terms energy: -123.860592 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -392.979169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.979169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.673761 (E_RNA) where: Base-Base interactions energy: -290.292 where: short stacking energy: -98.751 Base-Backbone interact. energy: -0.436 local terms energy: -112.945581 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -26.816 Dist. restrs. and SS energy: 10.695 (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: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -545.580842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.580842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.811779 (E_RNA) where: Base-Base interactions energy: -389.937 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.007 local terms energy: -155.867975 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -46.483 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: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -531.899318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.899318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.364545 (E_RNA) where: Base-Base interactions energy: -376.125 where: short stacking energy: -147.876 Base-Backbone interact. energy: -0.006 local terms energy: -156.233325 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -536.709147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.709147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.102985 (E_RNA) where: Base-Base interactions energy: -376.170 where: short stacking energy: -153.623 Base-Backbone interact. energy: -0.088 local terms energy: -160.844535 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -47.589 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: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -527.596000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.596000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.869965 (E_RNA) where: Base-Base interactions energy: -379.036 where: short stacking energy: -152.428 Base-Backbone interact. energy: -0.319 local terms energy: -148.515531 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -496.296004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.296004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.600102 (E_RNA) where: Base-Base interactions energy: -359.500 where: short stacking energy: -138.903 Base-Backbone interact. energy: -2.177 local terms energy: -134.922888 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -35.909 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: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -517.520442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.520442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.834287 (E_RNA) where: Base-Base interactions energy: -372.562 where: short stacking energy: -145.439 Base-Backbone interact. energy: -0.635 local terms energy: -144.637228 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -43.993 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: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -478.616413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.616413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.336046 (E_RNA) where: Base-Base interactions energy: -337.595 where: short stacking energy: -129.909 Base-Backbone interact. energy: 0.157 local terms energy: -141.897442 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -436.284974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.284974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.245025 (E_RNA) where: Base-Base interactions energy: -306.736 where: short stacking energy: -119.183 Base-Backbone interact. energy: -0.613 local terms energy: -131.900881 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -433.210623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.210623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.156874 (E_RNA) where: Base-Base interactions energy: -304.183 where: short stacking energy: -120.766 Base-Backbone interact. energy: -0.108 local terms energy: -130.866595 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 1.946 (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: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -414.248290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.248290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.979707 (E_RNA) where: Base-Base interactions energy: -300.520 where: short stacking energy: -108.421 Base-Backbone interact. energy: 1.385 local terms energy: -118.844954 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -29.769 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: 201 Temperature: 0.900000 Total energy: -546.538778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.538778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.688031 (E_RNA) where: Base-Base interactions energy: -385.403 where: short stacking energy: -150.935 Base-Backbone interact. energy: -0.003 local terms energy: -161.281966 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -524.288581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.288581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.658561 (E_RNA) where: Base-Base interactions energy: -376.973 where: short stacking energy: -148.899 Base-Backbone interact. energy: -0.012 local terms energy: -147.948618 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -543.156885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.156885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.497505 (E_RNA) where: Base-Base interactions energy: -390.236 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.158 local terms energy: -153.102795 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -46.350 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: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -520.280422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.280422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.529202 (E_RNA) where: Base-Base interactions energy: -371.345 where: short stacking energy: -141.194 Base-Backbone interact. energy: -0.458 local terms energy: -148.726329 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -494.557764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.557764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.143972 (E_RNA) where: Base-Base interactions energy: -348.182 where: short stacking energy: -128.530 Base-Backbone interact. energy: -1.522 local terms energy: -145.439160 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -512.752701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.752701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.072409 (E_RNA) where: Base-Base interactions energy: -366.864 where: short stacking energy: -145.104 Base-Backbone interact. energy: -0.070 local terms energy: -146.139085 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -43.387 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: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -468.574230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.574230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.525093 (E_RNA) where: Base-Base interactions energy: -331.868 where: short stacking energy: -123.298 Base-Backbone interact. energy: -0.798 local terms energy: -137.858875 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -447.879873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.879873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.509171 (E_RNA) where: Base-Base interactions energy: -326.085 where: short stacking energy: -121.544 Base-Backbone interact. energy: -0.026 local terms energy: -123.397821 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -445.646938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.646938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.673737 (E_RNA) where: Base-Base interactions energy: -331.979 where: short stacking energy: -127.725 Base-Backbone interact. energy: -0.158 local terms energy: -114.536697 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -404.243946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.243946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.574924 (E_RNA) where: Base-Base interactions energy: -292.113 where: short stacking energy: -102.019 Base-Backbone interact. energy: -0.151 local terms energy: -114.310247 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 2.331 (S_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: 202 Temperature: 0.900000 Total energy: -547.926415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.926415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.987712 (E_RNA) where: Base-Base interactions energy: -386.069 where: short stacking energy: -151.588 Base-Backbone interact. energy: 0.310 local terms energy: -162.228851 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -50.641 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: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -538.972907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.972907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.312373 (E_RNA) where: Base-Base interactions energy: -383.032 where: short stacking energy: -146.667 Base-Backbone interact. energy: -0.001 local terms energy: -156.279663 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -47.580 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: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -532.106260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.106260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.744274 (E_RNA) where: Base-Base interactions energy: -384.742 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.024 local terms energy: -147.978602 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -526.606337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.606337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.724001 (E_RNA) where: Base-Base interactions energy: -376.150 where: short stacking energy: -144.527 Base-Backbone interact. energy: -0.048 local terms energy: -150.545926 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.118 (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: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -525.142122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.142122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.608301 (E_RNA) where: Base-Base interactions energy: -373.159 where: short stacking energy: -142.114 Base-Backbone interact. energy: -0.003 local terms energy: -152.446632 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -47.327 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: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -486.012987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.012987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.571867 (E_RNA) where: Base-Base interactions energy: -345.909 where: short stacking energy: -129.646 Base-Backbone interact. energy: 0.574 local terms energy: -141.237339 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -36.145 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: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -460.449264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.449264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.295316 (E_RNA) where: Base-Base interactions energy: -338.039 where: short stacking energy: -120.101 Base-Backbone interact. energy: -0.567 local terms energy: -125.689531 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -451.452918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.452918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.014091 (E_RNA) where: Base-Base interactions energy: -331.593 where: short stacking energy: -122.274 Base-Backbone interact. energy: 0.469 local terms energy: -122.889556 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -441.402476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.402476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.276672 (E_RNA) where: Base-Base interactions energy: -314.623 where: short stacking energy: -116.127 Base-Backbone interact. energy: 0.771 local terms energy: -128.424937 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -411.854404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.854404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.754031 (E_RNA) where: Base-Base interactions energy: -319.528 where: short stacking energy: -109.556 Base-Backbone interact. energy: 6.828 local terms energy: -104.053651 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -556.841141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.841141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.219413 (E_RNA) where: Base-Base interactions energy: -386.331 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.006 local terms energy: -170.882635 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -51.251 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: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -538.470363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.470363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.629742 (E_RNA) where: Base-Base interactions energy: -381.281 where: short stacking energy: -144.813 Base-Backbone interact. energy: -0.004 local terms energy: -157.344763 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -46.424 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: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -543.047780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.047780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.173179 (E_RNA) where: Base-Base interactions energy: -378.489 where: short stacking energy: -149.832 Base-Backbone interact. energy: -0.041 local terms energy: -164.643960 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -528.929897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.929897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.175706 (E_RNA) where: Base-Base interactions energy: -378.143 where: short stacking energy: -149.017 Base-Backbone interact. energy: -0.002 local terms energy: -151.029971 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -46.524 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: 203 Temperature: 1.100000 Total energy: -518.217707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.217707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.781613 (E_RNA) where: Base-Base interactions energy: -368.348 where: short stacking energy: -142.434 Base-Backbone interact. energy: -0.008 local terms energy: -150.426385 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -50.236 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: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -465.807013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.807013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.271575 (E_RNA) where: Base-Base interactions energy: -330.859 where: short stacking energy: -122.172 Base-Backbone interact. energy: -0.419 local terms energy: -134.993854 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -453.469770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.469770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.872473 (E_RNA) where: Base-Base interactions energy: -319.753 where: short stacking energy: -114.943 Base-Backbone interact. energy: 0.150 local terms energy: -135.269975 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -435.269656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.269656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.663109 (E_RNA) where: Base-Base interactions energy: -313.238 where: short stacking energy: -116.271 Base-Backbone interact. energy: -0.600 local terms energy: -125.824673 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -27.922 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: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -438.266980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.266980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.511729 (E_RNA) where: Base-Base interactions energy: -320.881 where: short stacking energy: -123.254 Base-Backbone interact. energy: 1.475 local terms energy: -122.105629 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -402.000085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.000085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.918430 (E_RNA) where: Base-Base interactions energy: -297.643 where: short stacking energy: -104.913 Base-Backbone interact. energy: 1.664 local terms energy: -109.939128 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -27.717 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -545.538884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.538884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.700370 (E_RNA) where: Base-Base interactions energy: -381.872 where: short stacking energy: -155.835 Base-Backbone interact. energy: -0.001 local terms energy: -163.827196 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -539.999366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.999366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.289228 (E_RNA) where: Base-Base interactions energy: -379.179 where: short stacking energy: -146.303 Base-Backbone interact. energy: -0.001 local terms energy: -161.110051 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -544.219192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.219192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.383926 (E_RNA) where: Base-Base interactions energy: -384.565 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.002 local terms energy: -159.817336 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -50.915 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: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -534.502091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.502091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.736409 (E_RNA) where: Base-Base interactions energy: -382.579 where: short stacking energy: -149.926 Base-Backbone interact. energy: -0.002 local terms energy: -152.155565 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -480.977570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.977570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.246009 (E_RNA) where: Base-Base interactions energy: -349.351 where: short stacking energy: -129.651 Base-Backbone interact. energy: 1.188 local terms energy: -134.082943 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -502.004335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.004335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.188087 (E_RNA) where: Base-Base interactions energy: -359.022 where: short stacking energy: -136.427 Base-Backbone interact. energy: -0.101 local terms energy: -143.065080 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -40.482 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: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -469.812252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.812252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.940316 (E_RNA) where: Base-Base interactions energy: -343.983 where: short stacking energy: -129.931 Base-Backbone interact. energy: 0.343 local terms energy: -128.300733 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -426.930504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.930504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.234938 (E_RNA) where: Base-Base interactions energy: -301.990 where: short stacking energy: -111.802 Base-Backbone interact. energy: 1.849 local terms energy: -128.094062 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -432.667073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.667073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.412445 (E_RNA) where: Base-Base interactions energy: -320.104 where: short stacking energy: -111.900 Base-Backbone interact. energy: -0.140 local terms energy: -115.168789 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -33.014 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: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -433.668571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.668571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.842565 (E_RNA) where: Base-Base interactions energy: -310.753 where: short stacking energy: -109.863 Base-Backbone interact. energy: -0.838 local terms energy: -126.369186 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -544.363314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.363314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.529687 (E_RNA) where: Base-Base interactions energy: -384.080 where: short stacking energy: -153.208 Base-Backbone interact. energy: -0.171 local terms energy: -160.278544 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -45.986 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: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -543.387874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.387874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.558185 (E_RNA) where: Base-Base interactions energy: -389.056 where: short stacking energy: -152.276 Base-Backbone interact. energy: -0.633 local terms energy: -153.868928 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -546.780278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.780278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.163844 (E_RNA) where: Base-Base interactions energy: -384.533 where: short stacking energy: -156.975 Base-Backbone interact. energy: -0.006 local terms energy: -162.624776 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -50.724 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: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -525.531514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.531514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.957570 (E_RNA) where: Base-Base interactions energy: -375.791 where: short stacking energy: -147.080 Base-Backbone interact. energy: -0.130 local terms energy: -150.036635 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -492.573257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.573257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.704535 (E_RNA) where: Base-Base interactions energy: -351.533 where: short stacking energy: -132.668 Base-Backbone interact. energy: 3.694 local terms energy: -145.865331 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -38.907 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: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -465.141100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.141100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.463062 (E_RNA) where: Base-Base interactions energy: -331.210 where: short stacking energy: -125.317 Base-Backbone interact. energy: 0.384 local terms energy: -135.636818 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 1.322 (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: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -480.206366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.206366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.681845 (E_RNA) where: Base-Base interactions energy: -341.961 where: short stacking energy: -133.228 Base-Backbone interact. energy: -0.001 local terms energy: -138.720228 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -42.658 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: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -442.124832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.124832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.051870 (E_RNA) where: Base-Base interactions energy: -313.617 where: short stacking energy: -120.995 Base-Backbone interact. energy: 5.212 local terms energy: -136.837143 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -430.567919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.567919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.786806 (E_RNA) where: Base-Base interactions energy: -316.164 where: short stacking energy: -116.337 Base-Backbone interact. energy: 0.175 local terms energy: -115.797441 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -37.794 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: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -448.797466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.797466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.094726 (E_RNA) where: Base-Base interactions energy: -319.110 where: short stacking energy: -117.368 Base-Backbone interact. energy: -0.614 local terms energy: -133.369999 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -32.186 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -537.247148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.247148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.391930 (E_RNA) where: Base-Base interactions energy: -379.062 where: short stacking energy: -147.208 Base-Backbone interact. energy: -0.005 local terms energy: -159.870291 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -550.032450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.032450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.299509 (E_RNA) where: Base-Base interactions energy: -388.371 where: short stacking energy: -153.024 Base-Backbone interact. energy: -0.001 local terms energy: -161.927948 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -47.906 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: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -525.826820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.826820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.981110 (E_RNA) where: Base-Base interactions energy: -377.605 where: short stacking energy: -152.141 Base-Backbone interact. energy: -0.001 local terms energy: -148.375448 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -46.877 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: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -532.558405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.558405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.761363 (E_RNA) where: Base-Base interactions energy: -381.221 where: short stacking energy: -150.706 Base-Backbone interact. energy: -0.003 local terms energy: -151.536621 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -481.316531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.316531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.969816 (E_RNA) where: Base-Base interactions energy: -338.424 where: short stacking energy: -126.651 Base-Backbone interact. energy: -0.035 local terms energy: -143.511152 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -35.082 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: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -471.737651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.737651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.756160 (E_RNA) where: Base-Base interactions energy: -343.713 where: short stacking energy: -131.352 Base-Backbone interact. energy: 1.712 local terms energy: -130.755592 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -478.898830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.898830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.046341 (E_RNA) where: Base-Base interactions energy: -348.270 where: short stacking energy: -134.392 Base-Backbone interact. energy: -0.007 local terms energy: -130.768816 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -44.476 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: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -450.551033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.551033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.393749 (E_RNA) where: Base-Base interactions energy: -314.792 where: short stacking energy: -119.157 Base-Backbone interact. energy: 5.510 local terms energy: -144.529492 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -433.352537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.352537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.832424 (E_RNA) where: Base-Base interactions energy: -312.413 where: short stacking energy: -112.231 Base-Backbone interact. energy: 2.206 local terms energy: -125.626237 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -413.975657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.975657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.250202 (E_RNA) where: Base-Base interactions energy: -291.398 where: short stacking energy: -114.021 Base-Backbone interact. energy: -1.108 local terms energy: -126.743450 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -557.039095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.039095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.082364 (E_RNA) where: Base-Base interactions energy: -389.351 where: short stacking energy: -150.331 Base-Backbone interact. energy: -0.044 local terms energy: -167.687819 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -551.025012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.025012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.204303 (E_RNA) where: Base-Base interactions energy: -383.174 where: short stacking energy: -150.288 Base-Backbone interact. energy: -0.011 local terms energy: -168.019027 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -47.204 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: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -528.786418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.786418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.051119 (E_RNA) where: Base-Base interactions energy: -375.775 where: short stacking energy: -151.608 Base-Backbone interact. energy: -0.019 local terms energy: -153.257336 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -46.275 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: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -533.958792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.958792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.383427 (E_RNA) where: Base-Base interactions energy: -382.223 where: short stacking energy: -150.773 Base-Backbone interact. energy: -0.080 local terms energy: -152.081053 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -47.356 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: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -498.969457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.969457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.182498 (E_RNA) where: Base-Base interactions energy: -353.072 where: short stacking energy: -128.533 Base-Backbone interact. energy: -2.111 local terms energy: -144.000287 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -39.911 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: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -485.249723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.249723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.392933 (E_RNA) where: Base-Base interactions energy: -355.299 where: short stacking energy: -135.255 Base-Backbone interact. energy: 0.023 local terms energy: -131.117084 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -487.325275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.325275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.830362 (E_RNA) where: Base-Base interactions energy: -352.572 where: short stacking energy: -138.558 Base-Backbone interact. energy: -0.031 local terms energy: -135.226857 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -42.172 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: 207 Temperature: 1.250000 Total energy: -451.397435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.397435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.366987 (E_RNA) where: Base-Base interactions energy: -321.056 where: short stacking energy: -120.313 Base-Backbone interact. energy: 1.059 local terms energy: -133.457514 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -423.313219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.313219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.621754 (E_RNA) where: Base-Base interactions energy: -296.840 where: short stacking energy: -113.008 Base-Backbone interact. energy: -0.988 local terms energy: -130.794012 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -433.016642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.016642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.402848 (E_RNA) where: Base-Base interactions energy: -308.888 where: short stacking energy: -111.841 Base-Backbone interact. energy: -0.791 local terms energy: -126.723939 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -550.222660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.222660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.327612 (E_RNA) where: Base-Base interactions energy: -388.303 where: short stacking energy: -155.387 Base-Backbone interact. energy: -0.012 local terms energy: -162.012870 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -546.874246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.874246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.180228 (E_RNA) where: Base-Base interactions energy: -384.449 where: short stacking energy: -151.113 Base-Backbone interact. energy: -0.001 local terms energy: -162.730391 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -554.059245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.059245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.116189 (E_RNA) where: Base-Base interactions energy: -393.355 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.097 local terms energy: -160.664227 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -48.251 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: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -523.587045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.587045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.879742 (E_RNA) where: Base-Base interactions energy: -369.412 where: short stacking energy: -140.396 Base-Backbone interact. energy: -0.634 local terms energy: -153.834413 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -487.650927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.650927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.244103 (E_RNA) where: Base-Base interactions energy: -347.425 where: short stacking energy: -131.900 Base-Backbone interact. energy: 1.518 local terms energy: -146.336686 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -482.075569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.075569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.549034 (E_RNA) where: Base-Base interactions energy: -350.785 where: short stacking energy: -127.929 Base-Backbone interact. energy: -1.922 local terms energy: -129.842148 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -486.558728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.558728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.827972 (E_RNA) where: Base-Base interactions energy: -347.266 where: short stacking energy: -132.493 Base-Backbone interact. energy: -0.103 local terms energy: -139.458719 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -42.668 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: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -451.997331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.997331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.705594 (E_RNA) where: Base-Base interactions energy: -332.586 where: short stacking energy: -119.650 Base-Backbone interact. energy: -0.130 local terms energy: -119.989559 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -29.998 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: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -438.252890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.252890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.214367 (E_RNA) where: Base-Base interactions energy: -322.018 where: short stacking energy: -111.904 Base-Backbone interact. energy: 0.331 local terms energy: -119.527970 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -418.864562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.864562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.358219 (E_RNA) where: Base-Base interactions energy: -311.004 where: short stacking energy: -109.459 Base-Backbone interact. energy: 0.458 local terms energy: -108.811559 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -11.437 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -32.988 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: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -546.424518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.424518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.566702 (E_RNA) where: Base-Base interactions energy: -383.445 where: short stacking energy: -154.613 Base-Backbone interact. energy: -0.336 local terms energy: -162.785785 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -47.468 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: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -548.814694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.814694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.006408 (E_RNA) where: Base-Base interactions energy: -389.247 where: short stacking energy: -159.915 Base-Backbone interact. energy: 0.096 local terms energy: -159.856017 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -48.567 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: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -541.231436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.231436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.480304 (E_RNA) where: Base-Base interactions energy: -385.561 where: short stacking energy: -150.219 Base-Backbone interact. energy: -0.609 local terms energy: -155.310977 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -526.738369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.738369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.907372 (E_RNA) where: Base-Base interactions energy: -372.530 where: short stacking energy: -140.577 Base-Backbone interact. energy: -0.101 local terms energy: -154.276313 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -494.796918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.796918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.536859 (E_RNA) where: Base-Base interactions energy: -347.937 where: short stacking energy: -125.984 Base-Backbone interact. energy: -0.823 local terms energy: -146.776781 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -35.955 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: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -512.167732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.167732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.720867 (E_RNA) where: Base-Base interactions energy: -366.363 where: short stacking energy: -138.443 Base-Backbone interact. energy: 0.105 local terms energy: -146.462819 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -46.063 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: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -476.361234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.361234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.664585 (E_RNA) where: Base-Base interactions energy: -343.574 where: short stacking energy: -123.574 Base-Backbone interact. energy: -1.697 local terms energy: -131.393636 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -35.958 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: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -449.989515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.989515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.393890 (E_RNA) where: Base-Base interactions energy: -318.339 where: short stacking energy: -124.663 Base-Backbone interact. energy: 0.780 local terms energy: -135.834587 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -431.361380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.361380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.227403 (E_RNA) where: Base-Base interactions energy: -313.398 where: short stacking energy: -116.465 Base-Backbone interact. energy: 0.568 local terms energy: -123.871031 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -29.991 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -426.333048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.333048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.432571 (E_RNA) where: Base-Base interactions energy: -310.648 where: short stacking energy: -108.113 Base-Backbone interact. energy: -0.478 local terms energy: -119.305774 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -550.531652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.531652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.783899 (E_RNA) where: Base-Base interactions energy: -391.641 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.001 local terms energy: -159.141999 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -537.136939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.136939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.347291 (E_RNA) where: Base-Base interactions energy: -378.811 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.008 local terms energy: -158.527345 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -50.754 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: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -533.093852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.093852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.498643 (E_RNA) where: Base-Base interactions energy: -377.059 where: short stacking energy: -147.702 Base-Backbone interact. energy: -0.010 local terms energy: -156.428994 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -45.373 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: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -530.840207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.840207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.914111 (E_RNA) where: Base-Base interactions energy: -376.441 where: short stacking energy: -142.065 Base-Backbone interact. energy: -0.005 local terms energy: -154.467504 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -47.356 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: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -508.528469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.528469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.773762 (E_RNA) where: Base-Base interactions energy: -363.941 where: short stacking energy: -137.093 Base-Backbone interact. energy: -0.161 local terms energy: -144.671611 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -483.315404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.315404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.805237 (E_RNA) where: Base-Base interactions energy: -353.146 where: short stacking energy: -129.547 Base-Backbone interact. energy: 1.945 local terms energy: -132.604085 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -469.023154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.023154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.805600 (E_RNA) where: Base-Base interactions energy: -334.342 where: short stacking energy: -129.888 Base-Backbone interact. energy: -0.398 local terms energy: -135.065841 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -444.867782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.867782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.367666 (E_RNA) where: Base-Base interactions energy: -315.573 where: short stacking energy: -124.123 Base-Backbone interact. energy: -1.449 local terms energy: -132.345853 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -441.544117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.544117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.046810 (E_RNA) where: Base-Base interactions energy: -328.063 where: short stacking energy: -118.216 Base-Backbone interact. energy: -0.278 local terms energy: -114.688839 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -425.080985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.080985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.986246 (E_RNA) where: Base-Base interactions energy: -304.038 where: short stacking energy: -113.002 Base-Backbone interact. energy: 2.682 local terms energy: -127.160001 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -30.126 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -548.561429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.561429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.723568 (E_RNA) where: Base-Base interactions energy: -377.205 where: short stacking energy: -147.152 Base-Backbone interact. energy: -0.004 local terms energy: -171.515193 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -48.594 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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -546.902169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.902169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.283364 (E_RNA) where: Base-Base interactions energy: -385.021 where: short stacking energy: -149.428 Base-Backbone interact. energy: 0.788 local terms energy: -163.050823 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -49.345 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: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -548.820045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.820045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.955304 (E_RNA) where: Base-Base interactions energy: -384.138 where: short stacking energy: -153.908 Base-Backbone interact. energy: -0.003 local terms energy: -164.814739 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -48.432 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: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -514.129085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.129085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.677462 (E_RNA) where: Base-Base interactions energy: -367.985 where: short stacking energy: -144.426 Base-Backbone interact. energy: -0.153 local terms energy: -146.539426 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -516.722630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.722630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.363549 (E_RNA) where: Base-Base interactions energy: -370.103 where: short stacking energy: -151.493 Base-Backbone interact. energy: -0.010 local terms energy: -147.250668 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -43.000 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: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -484.064255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.064255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.157054 (E_RNA) where: Base-Base interactions energy: -339.243 where: short stacking energy: -131.164 Base-Backbone interact. energy: -0.841 local terms energy: -145.073133 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 1.093 (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: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -475.671605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.671605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.673508 (E_RNA) where: Base-Base interactions energy: -350.717 where: short stacking energy: -139.218 Base-Backbone interact. energy: -0.250 local terms energy: -125.706510 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -456.112064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.112064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.709044 (E_RNA) where: Base-Base interactions energy: -332.691 where: short stacking energy: -120.245 Base-Backbone interact. energy: -0.011 local terms energy: -126.187286 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -431.671312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.671312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.584796 (E_RNA) where: Base-Base interactions energy: -315.440 where: short stacking energy: -113.677 Base-Backbone interact. energy: -1.176 local terms energy: -117.968729 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -431.867083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.867083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.641630 (E_RNA) where: Base-Base interactions energy: -308.078 where: short stacking energy: -113.252 Base-Backbone interact. energy: -0.641 local terms energy: -125.922819 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -31.202 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -556.523868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.523868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.011193 (E_RNA) where: Base-Base interactions energy: -390.258 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.172 local terms energy: -166.580448 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -545.898636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.898636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.103289 (E_RNA) where: Base-Base interactions energy: -381.690 where: short stacking energy: -155.223 Base-Backbone interact. energy: -0.001 local terms energy: -164.412435 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -546.472179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.472179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.061986 (E_RNA) where: Base-Base interactions energy: -387.288 where: short stacking energy: -154.384 Base-Backbone interact. energy: 0.321 local terms energy: -160.095065 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -49.257 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: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -533.018955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.018955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.283137 (E_RNA) where: Base-Base interactions energy: -382.637 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.001 local terms energy: -150.875529 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -530.827724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.827724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.093608 (E_RNA) where: Base-Base interactions energy: -377.617 where: short stacking energy: -151.533 Base-Backbone interact. energy: -0.004 local terms energy: -153.472651 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -49.957 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: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -473.830411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.830411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.598959 (E_RNA) where: Base-Base interactions energy: -343.169 where: short stacking energy: -124.838 Base-Backbone interact. energy: -0.457 local terms energy: -130.972597 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -38.122 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: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -477.931372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.931372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.331397 (E_RNA) where: Base-Base interactions energy: -349.842 where: short stacking energy: -130.013 Base-Backbone interact. energy: 0.831 local terms energy: -129.320771 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -32.737 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: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -444.432281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.432281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.007929 (E_RNA) where: Base-Base interactions energy: -333.837 where: short stacking energy: -118.701 Base-Backbone interact. energy: 3.086 local terms energy: -116.968866 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -426.116262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.116262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.437211 (E_RNA) where: Base-Base interactions energy: -320.682 where: short stacking energy: -116.162 Base-Backbone interact. energy: -0.497 local terms energy: -108.277181 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -411.458708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.458708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.682983 (E_RNA) where: Base-Base interactions energy: -308.346 where: short stacking energy: -114.287 Base-Backbone interact. energy: -0.609 local terms energy: -105.728727 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -541.897610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.897610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.125177 (E_RNA) where: Base-Base interactions energy: -379.868 where: short stacking energy: -149.311 Base-Backbone interact. energy: -0.005 local terms energy: -162.252220 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -48.038 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: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -538.788900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.788900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.045709 (E_RNA) where: Base-Base interactions energy: -378.425 where: short stacking energy: -150.339 Base-Backbone interact. energy: -0.279 local terms energy: -160.446280 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -533.830030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.830030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.971518 (E_RNA) where: Base-Base interactions energy: -370.060 where: short stacking energy: -145.683 Base-Backbone interact. energy: -0.001 local terms energy: -163.910617 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -49.172 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: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -526.276283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.276283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.854992 (E_RNA) where: Base-Base interactions energy: -374.795 where: short stacking energy: -142.317 Base-Backbone interact. energy: -0.218 local terms energy: -151.842132 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -517.724805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.724805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.864011 (E_RNA) where: Base-Base interactions energy: -372.020 where: short stacking energy: -141.717 Base-Backbone interact. energy: -0.063 local terms energy: -145.780712 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -465.651275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.651275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.347062 (E_RNA) where: Base-Base interactions energy: -337.812 where: short stacking energy: -125.274 Base-Backbone interact. energy: -0.747 local terms energy: -128.788820 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 1.696 (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: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -463.043783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.043783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.644348 (E_RNA) where: Base-Base interactions energy: -328.690 where: short stacking energy: -120.030 Base-Backbone interact. energy: 2.935 local terms energy: -138.101168 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -448.822347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.822347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.363874 (E_RNA) where: Base-Base interactions energy: -330.211 where: short stacking energy: -121.885 Base-Backbone interact. energy: 0.819 local terms energy: -119.972053 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -32.628 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -430.712250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.712250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.107515 (E_RNA) where: Base-Base interactions energy: -317.437 where: short stacking energy: -115.953 Base-Backbone interact. energy: -0.622 local terms energy: -114.049397 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -30.704 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: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -416.863624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.863624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.382652 (E_RNA) where: Base-Base interactions energy: -299.470 where: short stacking energy: -105.491 Base-Backbone interact. energy: -0.875 local terms energy: -122.038423 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -31.276 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -547.044160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.044160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.161612 (E_RNA) where: Base-Base interactions energy: -383.311 where: short stacking energy: -147.196 Base-Backbone interact. energy: -0.278 local terms energy: -163.572124 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -49.419 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: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -541.327007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.327007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.448879 (E_RNA) where: Base-Base interactions energy: -384.570 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.003 local terms energy: -156.875887 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -538.293845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.293845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.651910 (E_RNA) where: Base-Base interactions energy: -383.572 where: short stacking energy: -147.872 Base-Backbone interact. energy: -0.001 local terms energy: -155.079115 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -46.566 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: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -538.664533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.664533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.085521 (E_RNA) where: Base-Base interactions energy: -384.309 where: short stacking energy: -152.312 Base-Backbone interact. energy: -0.012 local terms energy: -154.763726 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -45.886 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: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -527.975982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.975982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.489465 (E_RNA) where: Base-Base interactions energy: -365.665 where: short stacking energy: -138.861 Base-Backbone interact. energy: 0.054 local terms energy: -162.878242 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -467.949785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.949785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.060434 (E_RNA) where: Base-Base interactions energy: -331.605 where: short stacking energy: -123.054 Base-Backbone interact. energy: -0.922 local terms energy: -136.533179 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -32.925 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: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -461.749823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.749823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.524315 (E_RNA) where: Base-Base interactions energy: -342.491 where: short stacking energy: -123.747 Base-Backbone interact. energy: 0.569 local terms energy: -120.602617 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -462.221265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.221265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.903668 (E_RNA) where: Base-Base interactions energy: -333.869 where: short stacking energy: -123.006 Base-Backbone interact. energy: 4.056 local terms energy: -133.090788 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -34.077 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: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -426.169695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.169695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.055547 (E_RNA) where: Base-Base interactions energy: -308.184 where: short stacking energy: -111.228 Base-Backbone interact. energy: 0.881 local terms energy: -122.753204 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -29.996 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: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -430.850029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.850029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.902551 (E_RNA) where: Base-Base interactions energy: -311.908 where: short stacking energy: -115.299 Base-Backbone interact. energy: 3.443 local terms energy: -127.437998 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -557.960398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.960398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.239345 (E_RNA) where: Base-Base interactions energy: -391.330 where: short stacking energy: -159.926 Base-Backbone interact. energy: -0.164 local terms energy: -166.746196 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -546.526518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.526518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.665539 (E_RNA) where: Base-Base interactions energy: -381.974 where: short stacking energy: -148.165 Base-Backbone interact. energy: -0.003 local terms energy: -164.688653 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -48.904 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: 215 Temperature: 1.000000 Total energy: -527.621752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.621752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.927475 (E_RNA) where: Base-Base interactions energy: -370.031 where: short stacking energy: -146.486 Base-Backbone interact. energy: -0.009 local terms energy: -157.887622 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.971 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: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -526.799072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.799072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.166204 (E_RNA) where: Base-Base interactions energy: -370.108 where: short stacking energy: -140.281 Base-Backbone interact. energy: -0.247 local terms energy: -156.811804 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -46.795 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: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -517.990718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.990718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.534366 (E_RNA) where: Base-Base interactions energy: -363.961 where: short stacking energy: -140.510 Base-Backbone interact. energy: -0.001 local terms energy: -154.571950 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -465.377766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.377766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.714710 (E_RNA) where: Base-Base interactions energy: -344.038 where: short stacking energy: -125.902 Base-Backbone interact. energy: 0.350 local terms energy: -122.026659 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -34.685 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: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -461.960727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.960727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.830582 (E_RNA) where: Base-Base interactions energy: -334.038 where: short stacking energy: -122.880 Base-Backbone interact. energy: -0.803 local terms energy: -127.990126 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -35.400 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: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -435.277519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.277519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.392383 (E_RNA) where: Base-Base interactions energy: -311.604 where: short stacking energy: -109.468 Base-Backbone interact. energy: -0.648 local terms energy: -125.140498 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: 2.115 (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: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -436.568066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.568066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.880672 (E_RNA) where: Base-Base interactions energy: -315.817 where: short stacking energy: -110.876 Base-Backbone interact. energy: -0.327 local terms energy: -122.736686 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -423.417852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.417852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.587959 (E_RNA) where: Base-Base interactions energy: -303.681 where: short stacking energy: -111.652 Base-Backbone interact. energy: 0.096 local terms energy: -121.002333 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -34.446 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: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -548.669074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.669074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.794039 (E_RNA) where: Base-Base interactions energy: -389.666 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.260 local terms energy: -158.867719 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -538.800301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.800301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.166936 (E_RNA) where: Base-Base interactions energy: -383.455 where: short stacking energy: -145.543 Base-Backbone interact. energy: -0.011 local terms energy: -156.160918 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.367 (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: 216 Temperature: 1.000000 Total energy: -533.138696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.138696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.717975 (E_RNA) where: Base-Base interactions energy: -379.139 where: short stacking energy: -148.779 Base-Backbone interact. energy: 0.556 local terms energy: -155.135456 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -524.804721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.804721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.935470 (E_RNA) where: Base-Base interactions energy: -372.463 where: short stacking energy: -145.021 Base-Backbone interact. energy: -0.004 local terms energy: -152.468565 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -465.731402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.731402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.772098 (E_RNA) where: Base-Base interactions energy: -329.500 where: short stacking energy: -112.429 Base-Backbone interact. energy: -1.504 local terms energy: -135.768080 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -32.571 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: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -512.584615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.584615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.021045 (E_RNA) where: Base-Base interactions energy: -367.277 where: short stacking energy: -141.233 Base-Backbone interact. energy: -0.019 local terms energy: -145.724728 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -445.130002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.130002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.459960 (E_RNA) where: Base-Base interactions energy: -316.270 where: short stacking energy: -124.443 Base-Backbone interact. energy: 0.609 local terms energy: -132.799156 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -455.233925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.233925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.385686 (E_RNA) where: Base-Base interactions energy: -320.452 where: short stacking energy: -120.401 Base-Backbone interact. energy: 1.227 local terms energy: -137.160033 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -433.610548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.610548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.308033 (E_RNA) where: Base-Base interactions energy: -303.773 where: short stacking energy: -118.832 Base-Backbone interact. energy: -0.074 local terms energy: -133.461622 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -32.993 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: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -436.793945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.793945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.189034 (E_RNA) where: Base-Base interactions energy: -337.617 where: short stacking energy: -127.697 Base-Backbone interact. energy: 4.282 local terms energy: -110.854526 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 7.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -550.130209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.130209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.276276 (E_RNA) where: Base-Base interactions energy: -384.263 where: short stacking energy: -150.134 Base-Backbone interact. energy: -0.002 local terms energy: -166.012159 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -48.385 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: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -544.001566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.001566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.531374 (E_RNA) where: Base-Base interactions energy: -383.356 where: short stacking energy: -151.985 Base-Backbone interact. energy: -0.032 local terms energy: -161.144063 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -48.316 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: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -530.332697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.332697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.394183 (E_RNA) where: Base-Base interactions energy: -376.305 where: short stacking energy: -146.916 Base-Backbone interact. energy: -0.239 local terms energy: -153.850178 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -48.209 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: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -521.997081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.997081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.643747 (E_RNA) where: Base-Base interactions energy: -368.727 where: short stacking energy: -140.237 Base-Backbone interact. energy: -0.255 local terms energy: -153.661916 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -47.049 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: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -470.571139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.571139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.179279 (E_RNA) where: Base-Base interactions energy: -338.436 where: short stacking energy: -126.363 Base-Backbone interact. energy: 0.176 local terms energy: -132.919299 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -38.510 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: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -508.723068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.723068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.392601 (E_RNA) where: Base-Base interactions energy: -375.631 where: short stacking energy: -148.933 Base-Backbone interact. energy: -0.008 local terms energy: -133.753222 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -445.065861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.065861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.786426 (E_RNA) where: Base-Base interactions energy: -308.636 where: short stacking energy: -107.870 Base-Backbone interact. energy: 0.834 local terms energy: -140.984450 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -37.981 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: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -448.831408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.831408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.428397 (E_RNA) where: Base-Base interactions energy: -330.343 where: short stacking energy: -124.251 Base-Backbone interact. energy: 2.018 local terms energy: -121.103754 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -436.922975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.922975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.447659 (E_RNA) where: Base-Base interactions energy: -312.752 where: short stacking energy: -119.806 Base-Backbone interact. energy: -0.592 local terms energy: -127.103299 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -432.539270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.539270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.625976 (E_RNA) where: Base-Base interactions energy: -312.122 where: short stacking energy: -113.567 Base-Backbone interact. energy: 1.049 local terms energy: -124.553394 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -540.976883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.976883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.151569 (E_RNA) where: Base-Base interactions energy: -385.214 where: short stacking energy: -148.419 Base-Backbone interact. energy: -0.012 local terms energy: -157.771903 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -540.507767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.507767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.914527 (E_RNA) where: Base-Base interactions energy: -380.797 where: short stacking energy: -149.979 Base-Backbone interact. energy: -0.038 local terms energy: -160.079278 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -48.917 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: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -530.232524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.232524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.371461 (E_RNA) where: Base-Base interactions energy: -374.582 where: short stacking energy: -140.875 Base-Backbone interact. energy: -0.086 local terms energy: -155.703811 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -45.606 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: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -526.894240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.894240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.020450 (E_RNA) where: Base-Base interactions energy: -370.701 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.605 local terms energy: -155.713889 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -509.828856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.828856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.034750 (E_RNA) where: Base-Base interactions energy: -372.554 where: short stacking energy: -151.427 Base-Backbone interact. energy: -0.019 local terms energy: -137.461832 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -45.533 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: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -462.319522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.319522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.840603 (E_RNA) where: Base-Base interactions energy: -331.080 where: short stacking energy: -116.396 Base-Backbone interact. energy: -1.179 local terms energy: -131.940510 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -457.287111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.287111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.333780 (E_RNA) where: Base-Base interactions energy: -326.280 where: short stacking energy: -118.261 Base-Backbone interact. energy: -0.193 local terms energy: -134.860635 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -441.167126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.167126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.880893 (E_RNA) where: Base-Base interactions energy: -320.059 where: short stacking energy: -115.081 Base-Backbone interact. energy: 2.408 local terms energy: -128.230054 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -422.212867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.212867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.343668 (E_RNA) where: Base-Base interactions energy: -314.237 where: short stacking energy: -116.974 Base-Backbone interact. energy: 2.093 local terms energy: -120.199281 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 10.131 (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: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -409.456144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.456144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.650998 (E_RNA) where: Base-Base interactions energy: -288.732 where: short stacking energy: -106.787 Base-Backbone interact. energy: -0.002 local terms energy: -126.916366 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -549.768183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.768183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.013126 (E_RNA) where: Base-Base interactions energy: -386.779 where: short stacking energy: -149.282 Base-Backbone interact. energy: -0.001 local terms energy: -163.233039 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -543.614525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.614525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.984458 (E_RNA) where: Base-Base interactions energy: -391.646 where: short stacking energy: -154.172 Base-Backbone interact. energy: 0.152 local terms energy: -152.489866 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -47.272 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: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -530.192909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.192909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.427064 (E_RNA) where: Base-Base interactions energy: -374.092 where: short stacking energy: -143.697 Base-Backbone interact. energy: -0.395 local terms energy: -155.939816 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -44.537 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: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -525.099791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.099791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.259101 (E_RNA) where: Base-Base interactions energy: -378.789 where: short stacking energy: -146.555 Base-Backbone interact. energy: -0.296 local terms energy: -146.174505 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -47.779 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: 219 Temperature: 1.100000 Total energy: -521.717093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.717093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.002661 (E_RNA) where: Base-Base interactions energy: -368.585 where: short stacking energy: -138.251 Base-Backbone interact. energy: -0.001 local terms energy: -153.416629 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -47.756 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: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -434.201194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.201194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.131484 (E_RNA) where: Base-Base interactions energy: -301.762 where: short stacking energy: -105.907 Base-Backbone interact. energy: -0.304 local terms energy: -135.064744 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -30.174 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -459.094851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.094851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.900797 (E_RNA) where: Base-Base interactions energy: -336.406 where: short stacking energy: -122.660 Base-Backbone interact. energy: -0.771 local terms energy: -122.723854 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -444.831485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.831485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.468378 (E_RNA) where: Base-Base interactions energy: -322.397 where: short stacking energy: -116.160 Base-Backbone interact. energy: 2.203 local terms energy: -125.274101 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -438.152059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.152059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.474925 (E_RNA) where: Base-Base interactions energy: -321.510 where: short stacking energy: -121.373 Base-Backbone interact. energy: 4.076 local terms energy: -123.041253 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -413.564267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.564267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.704714 (E_RNA) where: Base-Base interactions energy: -293.248 where: short stacking energy: -108.140 Base-Backbone interact. energy: 0.655 local terms energy: -123.112281 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -548.440382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.440382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.825726 (E_RNA) where: Base-Base interactions energy: -381.290 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.003 local terms energy: -167.533045 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -540.964421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.964421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.347573 (E_RNA) where: Base-Base interactions energy: -381.133 where: short stacking energy: -144.367 Base-Backbone interact. energy: -0.607 local terms energy: -160.749251 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.383 (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: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -533.993130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.993130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.231232 (E_RNA) where: Base-Base interactions energy: -377.668 where: short stacking energy: -151.196 Base-Backbone interact. energy: -0.087 local terms energy: -156.476893 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -529.802974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.802974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.433844 (E_RNA) where: Base-Base interactions energy: -371.930 where: short stacking energy: -141.336 Base-Backbone interact. energy: -0.004 local terms energy: -158.500316 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -511.982929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.982929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.401007 (E_RNA) where: Base-Base interactions energy: -359.510 where: short stacking energy: -140.951 Base-Backbone interact. energy: -0.060 local terms energy: -153.099822 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -448.975349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.975349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.762002 (E_RNA) where: Base-Base interactions energy: -315.162 where: short stacking energy: -118.626 Base-Backbone interact. energy: -0.053 local terms energy: -135.547778 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -454.858284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.858284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.006789 (E_RNA) where: Base-Base interactions energy: -326.891 where: short stacking energy: -113.303 Base-Backbone interact. energy: -0.295 local terms energy: -128.821446 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -464.441607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.441607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.520802 (E_RNA) where: Base-Base interactions energy: -322.597 where: short stacking energy: -125.016 Base-Backbone interact. energy: 1.011 local terms energy: -147.029957 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -416.546091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.546091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.209289 (E_RNA) where: Base-Base interactions energy: -302.287 where: short stacking energy: -105.325 Base-Backbone interact. energy: -0.037 local terms energy: -114.884899 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -30.220 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: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -422.403736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.403736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.613074 (E_RNA) where: Base-Base interactions energy: -310.885 where: short stacking energy: -112.691 Base-Backbone interact. energy: -0.639 local terms energy: -114.089378 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -556.079318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.079318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.303976 (E_RNA) where: Base-Base interactions energy: -388.401 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.003 local terms energy: -167.900425 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -48.580 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: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -531.614041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.614041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.873337 (E_RNA) where: Base-Base interactions energy: -381.048 where: short stacking energy: -150.595 Base-Backbone interact. energy: -0.045 local terms energy: -150.863202 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -526.809969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.809969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.926691 (E_RNA) where: Base-Base interactions energy: -375.239 where: short stacking energy: -149.900 Base-Backbone interact. energy: -0.143 local terms energy: -151.544111 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -46.169 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: 221 Temperature: 1.050000 Total energy: -542.013082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.013082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.513869 (E_RNA) where: Base-Base interactions energy: -384.203 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.002 local terms energy: -158.308838 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -516.332031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.332031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.632504 (E_RNA) where: Base-Base interactions energy: -376.758 where: short stacking energy: -152.136 Base-Backbone interact. energy: -0.009 local terms energy: -139.864855 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -461.736144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.736144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.210317 (E_RNA) where: Base-Base interactions energy: -329.155 where: short stacking energy: -120.916 Base-Backbone interact. energy: 1.869 local terms energy: -136.924245 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 2.474 (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: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -449.453267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.453267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.861644 (E_RNA) where: Base-Base interactions energy: -315.101 where: short stacking energy: -108.148 Base-Backbone interact. energy: -1.575 local terms energy: -133.185547 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -436.362019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.362019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.752067 (E_RNA) where: Base-Base interactions energy: -314.398 where: short stacking energy: -114.519 Base-Backbone interact. energy: 0.965 local terms energy: -125.319192 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -30.839 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -435.169784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.169784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.369642 (E_RNA) where: Base-Base interactions energy: -314.670 where: short stacking energy: -119.151 Base-Backbone interact. energy: -2.036 local terms energy: -124.227112 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -400.436410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.436410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.777986 (E_RNA) where: Base-Base interactions energy: -286.947 where: short stacking energy: -114.449 Base-Backbone interact. energy: -1.332 local terms energy: -116.499390 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -551.264379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.264379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.463246 (E_RNA) where: Base-Base interactions energy: -385.823 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.005 local terms energy: -165.635610 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -48.656 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: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -548.681527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.681527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.798835 (E_RNA) where: Base-Base interactions energy: -390.427 where: short stacking energy: -155.284 Base-Backbone interact. energy: -0.002 local terms energy: -158.369002 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -535.607586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.607586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.956069 (E_RNA) where: Base-Base interactions energy: -378.369 where: short stacking energy: -150.365 Base-Backbone interact. energy: 0.027 local terms energy: -157.613843 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -47.173 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: 222 Temperature: 1.050000 Total energy: -534.063683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.063683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.345044 (E_RNA) where: Base-Base interactions energy: -374.993 where: short stacking energy: -142.696 Base-Backbone interact. energy: -0.125 local terms energy: -159.227869 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -519.868921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.868921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.100464 (E_RNA) where: Base-Base interactions energy: -374.813 where: short stacking energy: -143.928 Base-Backbone interact. energy: -0.015 local terms energy: -145.272435 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -44.156 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: 222 Temperature: 1.150000 Total energy: -451.019376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.019376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.196857 (E_RNA) where: Base-Base interactions energy: -318.041 where: short stacking energy: -124.375 Base-Backbone interact. energy: -0.858 local terms energy: -135.298503 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -436.800108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.800108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.768219 (E_RNA) where: Base-Base interactions energy: -315.874 where: short stacking energy: -101.831 Base-Backbone interact. energy: 0.592 local terms energy: -126.485896 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -34.233 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: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -434.696546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.696546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.744590 (E_RNA) where: Base-Base interactions energy: -318.383 where: short stacking energy: -113.429 Base-Backbone interact. energy: 1.011 local terms energy: -121.372511 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: 4.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -407.999420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.999420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.554864 (E_RNA) where: Base-Base interactions energy: -298.080 where: short stacking energy: -101.344 Base-Backbone interact. energy: 2.047 local terms energy: -117.522129 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -424.750810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.750810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.472803 (E_RNA) where: Base-Base interactions energy: -309.323 where: short stacking energy: -119.347 Base-Backbone interact. energy: 2.951 local terms energy: -123.101603 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -547.015136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.015136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.068074 (E_RNA) where: Base-Base interactions energy: -384.701 where: short stacking energy: -147.955 Base-Backbone interact. energy: -0.000 local terms energy: -162.606882 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -537.659626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.659626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.870552 (E_RNA) where: Base-Base interactions energy: -382.226 where: short stacking energy: -144.431 Base-Backbone interact. energy: -0.009 local terms energy: -155.635908 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -43.833 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: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -545.782626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.782626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.173262 (E_RNA) where: Base-Base interactions energy: -386.005 where: short stacking energy: -153.877 Base-Backbone interact. energy: -0.001 local terms energy: -160.166741 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -45.064 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: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -527.182749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.182749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.749822 (E_RNA) where: Base-Base interactions energy: -373.690 where: short stacking energy: -151.876 Base-Backbone interact. energy: -0.003 local terms energy: -154.057712 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -51.536 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: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -532.859122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.859122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.482686 (E_RNA) where: Base-Base interactions energy: -379.994 where: short stacking energy: -155.549 Base-Backbone interact. energy: -0.005 local terms energy: -153.484487 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -460.913470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.913470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.677437 (E_RNA) where: Base-Base interactions energy: -329.392 where: short stacking energy: -115.200 Base-Backbone interact. energy: -0.249 local terms energy: -138.036330 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -433.537462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.537462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.374321 (E_RNA) where: Base-Base interactions energy: -308.631 where: short stacking energy: -122.416 Base-Backbone interact. energy: 0.096 local terms energy: -127.839489 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -425.337350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.337350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.603066 (E_RNA) where: Base-Base interactions energy: -310.618 where: short stacking energy: -123.769 Base-Backbone interact. energy: 2.176 local terms energy: -119.161419 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -434.403857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.403857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.890226 (E_RNA) where: Base-Base interactions energy: -325.320 where: short stacking energy: -118.291 Base-Backbone interact. energy: 3.417 local terms energy: -113.987192 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -34.792 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: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -407.072142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.072142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.426575 (E_RNA) where: Base-Base interactions energy: -297.550 where: short stacking energy: -111.190 Base-Backbone interact. energy: 1.711 local terms energy: -120.587663 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 9.354 (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: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -545.277036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.277036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.570132 (E_RNA) where: Base-Base interactions energy: -377.047 where: short stacking energy: -148.525 Base-Backbone interact. energy: 0.534 local terms energy: -169.057087 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -47.669 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: 224 Temperature: 0.950000 Total energy: -543.974592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.974592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.245419 (E_RNA) where: Base-Base interactions energy: -383.580 where: short stacking energy: -151.467 Base-Backbone interact. energy: -0.003 local terms energy: -160.661892 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -48.798 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: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -533.430803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.430803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.600318 (E_RNA) where: Base-Base interactions energy: -372.930 where: short stacking energy: -140.124 Base-Backbone interact. energy: -0.057 local terms energy: -160.613218 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -523.715834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.715834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.060079 (E_RNA) where: Base-Base interactions energy: -372.202 where: short stacking energy: -147.582 Base-Backbone interact. energy: -0.013 local terms energy: -151.844453 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -47.632 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: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -521.904494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.904494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.030400 (E_RNA) where: Base-Base interactions energy: -369.730 where: short stacking energy: -139.830 Base-Backbone interact. energy: -0.002 local terms energy: -152.297881 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -46.223 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: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -476.452503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.452503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.514668 (E_RNA) where: Base-Base interactions energy: -343.267 where: short stacking energy: -128.232 Base-Backbone interact. energy: 0.278 local terms energy: -138.525758 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -36.883 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: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -421.466056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.466056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.667412 (E_RNA) where: Base-Base interactions energy: -303.577 where: short stacking energy: -117.054 Base-Backbone interact. energy: -0.641 local terms energy: -120.449116 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 3.201 (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: 224 Temperature: 1.250000 Total energy: -425.324924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.324924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.919681 (E_RNA) where: Base-Base interactions energy: -305.005 where: short stacking energy: -115.618 Base-Backbone interact. energy: -0.511 local terms energy: -122.403888 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -33.866 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -385.032795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.032795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.800773 (E_RNA) where: Base-Base interactions energy: -280.888 where: short stacking energy: -100.236 Base-Backbone interact. energy: -0.383 local terms energy: -115.529893 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 11.768 (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: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -438.229033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.229033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.632382 (E_RNA) where: Base-Base interactions energy: -314.179 where: short stacking energy: -116.103 Base-Backbone interact. energy: -0.335 local terms energy: -127.117687 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 3.403 (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: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -550.893699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.893699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.175506 (E_RNA) where: Base-Base interactions energy: -385.006 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.045 local terms energy: -166.238971 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -538.250933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.250933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.497660 (E_RNA) where: Base-Base interactions energy: -378.811 where: short stacking energy: -150.704 Base-Backbone interact. energy: -0.026 local terms energy: -159.661392 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -49.544 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: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -538.032418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.032418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.260053 (E_RNA) where: Base-Base interactions energy: -379.938 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.435 local terms energy: -157.887134 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -48.666 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: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -533.909356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.909356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.119818 (E_RNA) where: Base-Base interactions energy: -377.014 where: short stacking energy: -148.038 Base-Backbone interact. energy: -0.017 local terms energy: -157.907049 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -530.061025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.061025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.237444 (E_RNA) where: Base-Base interactions energy: -377.780 where: short stacking energy: -148.944 Base-Backbone interact. energy: -0.001 local terms energy: -152.456331 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.575 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: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -437.291702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.291702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.331687 (E_RNA) where: Base-Base interactions energy: -314.063 where: short stacking energy: -113.483 Base-Backbone interact. energy: -0.595 local terms energy: -124.673112 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -405.863088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.863088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.996673 (E_RNA) where: Base-Base interactions energy: -295.591 where: short stacking energy: -103.879 Base-Backbone interact. energy: 0.703 local terms energy: -114.109158 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -442.688658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.688658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.462781 (E_RNA) where: Base-Base interactions energy: -321.672 where: short stacking energy: -109.313 Base-Backbone interact. energy: 2.859 local terms energy: -124.649837 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -411.021345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.021345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.911190 (E_RNA) where: Base-Base interactions energy: -282.158 where: short stacking energy: -98.174 Base-Backbone interact. energy: -2.234 local terms energy: -131.518867 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 4.890 (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: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -449.600212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.600212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.642053 (E_RNA) where: Base-Base interactions energy: -317.125 where: short stacking energy: -117.788 Base-Backbone interact. energy: -0.525 local terms energy: -132.992448 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -549.285597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.285597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.575714 (E_RNA) where: Base-Base interactions energy: -388.217 where: short stacking energy: -156.353 Base-Backbone interact. energy: -0.037 local terms energy: -161.322546 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -50.203 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: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -549.919824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.919824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.085685 (E_RNA) where: Base-Base interactions energy: -382.726 where: short stacking energy: -153.311 Base-Backbone interact. energy: -0.044 local terms energy: -167.316479 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -46.922 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: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -532.447269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.447269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.682651 (E_RNA) where: Base-Base interactions energy: -381.572 where: short stacking energy: -149.721 Base-Backbone interact. energy: -0.377 local terms energy: -150.733109 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -45.491 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: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -532.803648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.803648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.529630 (E_RNA) where: Base-Base interactions energy: -379.168 where: short stacking energy: -155.970 Base-Backbone interact. energy: 0.045 local terms energy: -154.406766 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -46.483 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: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -516.931752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.931752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.457175 (E_RNA) where: Base-Base interactions energy: -370.204 where: short stacking energy: -146.341 Base-Backbone interact. energy: -0.199 local terms energy: -147.054480 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -48.765 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: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -443.258303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.258303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.028606 (E_RNA) where: Base-Base interactions energy: -315.905 where: short stacking energy: -116.262 Base-Backbone interact. energy: -0.373 local terms energy: -129.750818 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -427.985727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.985727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.233912 (E_RNA) where: Base-Base interactions energy: -316.547 where: short stacking energy: -122.608 Base-Backbone interact. energy: -0.087 local terms energy: -114.600209 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -427.180347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.180347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.792724 (E_RNA) where: Base-Base interactions energy: -304.695 where: short stacking energy: -114.626 Base-Backbone interact. energy: -0.330 local terms energy: -124.767673 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. 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: -439.882395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.882395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.349248 (E_RNA) where: Base-Base interactions energy: -316.208 where: short stacking energy: -115.577 Base-Backbone interact. energy: -0.634 local terms energy: -125.507202 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -429.763731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.763731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.633202 (E_RNA) where: Base-Base interactions energy: -310.190 where: short stacking energy: -105.270 Base-Backbone interact. energy: 1.709 local terms energy: -123.298995 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -544.856769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.856769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.029409 (E_RNA) where: Base-Base interactions energy: -384.554 where: short stacking energy: -150.468 Base-Backbone interact. energy: -0.001 local terms energy: -160.473822 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -49.099 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: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -547.412016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.412016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.795999 (E_RNA) where: Base-Base interactions energy: -381.209 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.002 local terms energy: -166.957560 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -528.144663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.144663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.207046 (E_RNA) where: Base-Base interactions energy: -376.204 where: short stacking energy: -145.949 Base-Backbone interact. energy: -0.048 local terms energy: -151.954616 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -47.781 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: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -523.880872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.880872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.065688 (E_RNA) where: Base-Base interactions energy: -376.385 where: short stacking energy: -142.003 Base-Backbone interact. energy: -0.044 local terms energy: -147.636325 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -45.260 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: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -516.229438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.229438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.445658 (E_RNA) where: Base-Base interactions energy: -364.769 where: short stacking energy: -143.329 Base-Backbone interact. energy: -0.003 local terms energy: -151.673635 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -432.498106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.498106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.138957 (E_RNA) where: Base-Base interactions energy: -314.289 where: short stacking energy: -112.082 Base-Backbone interact. energy: -1.821 local terms energy: -120.832607 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -436.879015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.879015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.059157 (E_RNA) where: Base-Base interactions energy: -309.752 where: short stacking energy: -118.456 Base-Backbone interact. energy: -0.546 local terms energy: -131.761219 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 5.180 (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: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -440.186819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.186819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.112990 (E_RNA) where: Base-Base interactions energy: -325.015 where: short stacking energy: -124.141 Base-Backbone interact. energy: -0.640 local terms energy: -117.458315 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -412.961466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.961466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.613029 (E_RNA) where: Base-Base interactions energy: -306.835 where: short stacking energy: -107.492 Base-Backbone interact. energy: 3.157 local terms energy: -111.935680 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -412.867594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.867594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.675703 (E_RNA) where: Base-Base interactions energy: -297.560 where: short stacking energy: -113.211 Base-Backbone interact. energy: -0.408 local terms energy: -120.708290 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -545.967486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.967486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.181011 (E_RNA) where: Base-Base interactions energy: -381.219 where: short stacking energy: -150.967 Base-Backbone interact. energy: -0.029 local terms energy: -164.932649 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -48.698 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: 228 Temperature: 0.950000 Total energy: -550.623345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.623345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.873134 (E_RNA) where: Base-Base interactions energy: -384.721 where: short stacking energy: -153.205 Base-Backbone interact. energy: -0.001 local terms energy: -166.151126 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -49.700 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: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -543.360831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.360831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.488260 (E_RNA) where: Base-Base interactions energy: -382.332 where: short stacking energy: -154.465 Base-Backbone interact. energy: -0.001 local terms energy: -161.155378 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -50.763 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: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -527.932496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.932496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.254541 (E_RNA) where: Base-Base interactions energy: -372.613 where: short stacking energy: -143.076 Base-Backbone interact. energy: -0.001 local terms energy: -155.844210 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -517.921190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.921190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.020172 (E_RNA) where: Base-Base interactions energy: -369.827 where: short stacking energy: -144.837 Base-Backbone interact. energy: -0.052 local terms energy: -148.140730 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -47.711 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: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -446.939693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.939693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.722032 (E_RNA) where: Base-Base interactions energy: -315.972 where: short stacking energy: -114.211 Base-Backbone interact. energy: -2.293 local terms energy: -131.457366 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -447.059000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.059000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.623625 (E_RNA) where: Base-Base interactions energy: -315.873 where: short stacking energy: -105.682 Base-Backbone interact. energy: -0.034 local terms energy: -135.263609 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -449.024915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.024915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.704204 (E_RNA) where: Base-Base interactions energy: -328.852 where: short stacking energy: -120.163 Base-Backbone interact. energy: -1.202 local terms energy: -119.650483 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -447.657789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.657789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.914785 (E_RNA) where: Base-Base interactions energy: -342.898 where: short stacking energy: -125.514 Base-Backbone interact. energy: 1.804 local terms energy: -113.178357 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.358 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -407.400544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.400544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.317412 (E_RNA) where: Base-Base interactions energy: -288.525 where: short stacking energy: -102.777 Base-Backbone interact. energy: -0.070 local terms energy: -122.722468 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -32.907 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -552.566412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.566412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.887521 (E_RNA) where: Base-Base interactions energy: -383.356 where: short stacking energy: -150.591 Base-Backbone interact. energy: -0.001 local terms energy: -169.529740 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -48.863 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: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -542.375636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.375636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.633772 (E_RNA) where: Base-Base interactions energy: -386.064 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.184 local terms energy: -156.385050 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -545.706942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.706942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.628028 (E_RNA) where: Base-Base interactions energy: -380.105 where: short stacking energy: -152.668 Base-Backbone interact. energy: -0.011 local terms energy: -166.511744 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -45.093 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: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -528.305531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.305531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.500776 (E_RNA) where: Base-Base interactions energy: -368.559 where: short stacking energy: -146.178 Base-Backbone interact. energy: -0.011 local terms energy: -159.931001 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.738 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: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -513.399095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.399095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.847459 (E_RNA) where: Base-Base interactions energy: -360.921 where: short stacking energy: -136.807 Base-Backbone interact. energy: -0.002 local terms energy: -152.924449 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -43.407 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: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -456.491265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.491265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.999449 (E_RNA) where: Base-Base interactions energy: -322.686 where: short stacking energy: -114.987 Base-Backbone interact. energy: -0.305 local terms energy: -135.007709 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -35.401 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: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -443.776552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.776552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.395971 (E_RNA) where: Base-Base interactions energy: -307.556 where: short stacking energy: -112.246 Base-Backbone interact. energy: -0.273 local terms energy: -144.607556 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -441.100997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.100997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.110753 (E_RNA) where: Base-Base interactions energy: -316.915 where: short stacking energy: -119.625 Base-Backbone interact. energy: 0.151 local terms energy: -127.671867 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -425.639981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.639981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.691303 (E_RNA) where: Base-Base interactions energy: -304.270 where: short stacking energy: -111.886 Base-Backbone interact. energy: -1.254 local terms energy: -122.166943 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -34.775 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: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -386.997940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.997940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.140023 (E_RNA) where: Base-Base interactions energy: -298.164 where: short stacking energy: -104.511 Base-Backbone interact. energy: 7.517 local terms energy: -102.493552 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 6.142 (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: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -542.025160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.025160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.189235 (E_RNA) where: Base-Base interactions energy: -385.038 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.001 local terms energy: -157.149675 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -48.693 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: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -550.136860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.136860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.168839 (E_RNA) where: Base-Base interactions energy: -386.693 where: short stacking energy: -154.136 Base-Backbone interact. energy: -0.001 local terms energy: -163.475012 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -537.895224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.895224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.097923 (E_RNA) where: Base-Base interactions energy: -385.025 where: short stacking energy: -149.252 Base-Backbone interact. energy: -0.007 local terms energy: -153.065639 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -43.943 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: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -528.486063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.486063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.690428 (E_RNA) where: Base-Base interactions energy: -383.639 where: short stacking energy: -148.781 Base-Backbone interact. energy: -0.020 local terms energy: -145.031740 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -47.819 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: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -515.756631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.756631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.790148 (E_RNA) where: Base-Base interactions energy: -382.662 where: short stacking energy: -150.279 Base-Backbone interact. energy: -0.001 local terms energy: -133.126507 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -45.928 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: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -462.134846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.134846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.985539 (E_RNA) where: Base-Base interactions energy: -336.438 where: short stacking energy: -125.497 Base-Backbone interact. energy: -0.006 local terms energy: -126.540981 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -33.938 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: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -448.974424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.974424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.861236 (E_RNA) where: Base-Base interactions energy: -320.195 where: short stacking energy: -118.255 Base-Backbone interact. energy: -1.734 local terms energy: -131.932258 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -422.262003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.262003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.400509 (E_RNA) where: Base-Base interactions energy: -301.188 where: short stacking energy: -113.220 Base-Backbone interact. energy: 0.493 local terms energy: -123.705443 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -377.417401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.417401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.064856 (E_RNA) where: Base-Base interactions energy: -276.950 where: short stacking energy: -102.965 Base-Backbone interact. energy: 0.135 local terms energy: -106.249433 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -26.857 Dist. restrs. and SS energy: 5.647 (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: 230 Temperature: 1.350000 Total energy: -416.480933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.480933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.940073 (E_RNA) where: Base-Base interactions energy: -301.679 where: short stacking energy: -107.087 Base-Backbone interact. energy: 0.170 local terms energy: -117.430501 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -31.824 Dist. restrs. and SS energy: 2.459 (S_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: -552.107864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.107864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.182965 (E_RNA) where: Base-Base interactions energy: -392.934 where: short stacking energy: -155.439 Base-Backbone interact. energy: -0.002 local terms energy: -159.247554 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -49.303 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: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -545.024756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.024756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.216207 (E_RNA) where: Base-Base interactions energy: -380.346 where: short stacking energy: -146.370 Base-Backbone interact. energy: -0.123 local terms energy: -164.747227 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -49.510 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: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -537.936656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.936656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.995227 (E_RNA) where: Base-Base interactions energy: -379.667 where: short stacking energy: -153.797 Base-Backbone interact. energy: -1.090 local terms energy: -157.238354 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -49.410 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: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -532.866128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.866128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.110175 (E_RNA) where: Base-Base interactions energy: -385.608 where: short stacking energy: -154.738 Base-Backbone interact. energy: -0.043 local terms energy: -147.458945 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -520.299782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.299782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.611200 (E_RNA) where: Base-Base interactions energy: -365.697 where: short stacking energy: -139.122 Base-Backbone interact. energy: -0.001 local terms energy: -154.912699 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -44.915 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: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -487.390381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.390381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.984414 (E_RNA) where: Base-Base interactions energy: -355.195 where: short stacking energy: -136.174 Base-Backbone interact. energy: 0.595 local terms energy: -134.685388 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -466.671558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.671558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.010464 (E_RNA) where: Base-Base interactions energy: -333.935 where: short stacking energy: -127.047 Base-Backbone interact. energy: -1.207 local terms energy: -131.868358 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -417.308272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.308272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.636220 (E_RNA) where: Base-Base interactions energy: -299.504 where: short stacking energy: -107.322 Base-Backbone interact. energy: -0.003 local terms energy: -119.129107 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -395.713933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.713933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.627077 (E_RNA) where: Base-Base interactions energy: -290.883 where: short stacking energy: -119.201 Base-Backbone interact. energy: 6.716 local terms energy: -118.908195 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -417.792702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.792702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.557880 (E_RNA) where: Base-Base interactions energy: -305.435 where: short stacking energy: -106.624 Base-Backbone interact. energy: 1.696 local terms energy: -117.819249 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -545.069026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.069026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.305953 (E_RNA) where: Base-Base interactions energy: -377.759 where: short stacking energy: -151.416 Base-Backbone interact. energy: -0.002 local terms energy: -167.545720 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -48.352 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: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -544.846369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.846369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.093580 (E_RNA) where: Base-Base interactions energy: -381.408 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.001 local terms energy: -163.684941 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -49.871 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: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -542.893807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.893807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.102682 (E_RNA) where: Base-Base interactions energy: -387.820 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.001 local terms energy: -155.281878 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -47.593 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: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -526.707297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.707297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.047369 (E_RNA) where: Base-Base interactions energy: -372.236 where: short stacking energy: -151.892 Base-Backbone interact. energy: -0.001 local terms energy: -154.810102 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -479.721877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.721877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.632390 (E_RNA) where: Base-Base interactions energy: -335.663 where: short stacking energy: -126.464 Base-Backbone interact. energy: 1.676 local terms energy: -149.083253 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -514.101270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.101270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.560911 (E_RNA) where: Base-Base interactions energy: -367.761 where: short stacking energy: -142.579 Base-Backbone interact. energy: -0.597 local terms energy: -146.203599 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -421.596465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.596465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.288573 (E_RNA) where: Base-Base interactions energy: -310.830 where: short stacking energy: -112.446 Base-Backbone interact. energy: -0.296 local terms energy: -118.162197 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 7.692 (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: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -441.461215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.461215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.080455 (E_RNA) where: Base-Base interactions energy: -335.645 where: short stacking energy: -125.431 Base-Backbone interact. energy: 2.129 local terms energy: -108.564648 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -33.210 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: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -427.895447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.895447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.383593 (E_RNA) where: Base-Base interactions energy: -306.092 where: short stacking energy: -118.698 Base-Backbone interact. energy: 0.491 local terms energy: -123.782157 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -34.328 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: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -371.321869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.321869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.852738 (E_RNA) where: Base-Base interactions energy: -270.316 where: short stacking energy: -93.899 Base-Backbone interact. energy: -1.150 local terms energy: -106.114288 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 5.531 (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: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -552.474888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.474888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.846615 (E_RNA) where: Base-Base interactions energy: -393.148 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.576 local terms energy: -159.122258 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -49.276 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: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -549.388558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.388558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.567321 (E_RNA) where: Base-Base interactions energy: -389.312 where: short stacking energy: -153.548 Base-Backbone interact. energy: -0.008 local terms energy: -160.247008 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -49.607 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: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -542.559153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.559153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.791107 (E_RNA) where: Base-Base interactions energy: -378.382 where: short stacking energy: -150.319 Base-Backbone interact. energy: -0.001 local terms energy: -164.408162 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -520.516824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.516824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.608452 (E_RNA) where: Base-Base interactions energy: -378.141 where: short stacking energy: -149.169 Base-Backbone interact. energy: -0.011 local terms energy: -143.499705 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -488.915720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.915720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.358947 (E_RNA) where: Base-Base interactions energy: -347.435 where: short stacking energy: -130.536 Base-Backbone interact. energy: 1.160 local terms energy: -145.487540 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -502.002613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.002613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.500227 (E_RNA) where: Base-Base interactions energy: -372.353 where: short stacking energy: -137.426 Base-Backbone interact. energy: -0.124 local terms energy: -130.022379 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -432.141857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.141857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.931799 (E_RNA) where: Base-Base interactions energy: -308.904 where: short stacking energy: -110.827 Base-Backbone interact. energy: -0.388 local terms energy: -124.799688 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -449.888937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.888937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.330149 (E_RNA) where: Base-Base interactions energy: -316.480 where: short stacking energy: -112.540 Base-Backbone interact. energy: 2.999 local terms energy: -136.848994 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -401.089729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.089729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.804791 (E_RNA) where: Base-Base interactions energy: -290.420 where: short stacking energy: -105.090 Base-Backbone interact. energy: -0.488 local terms energy: -114.897130 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 4.715 (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: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -375.889885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.889885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.117984 (E_RNA) where: Base-Base interactions energy: -274.022 where: short stacking energy: -96.862 Base-Backbone interact. energy: -0.729 local terms energy: -106.663179 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -22.508 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -552.967234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.967234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.361437 (E_RNA) where: Base-Base interactions energy: -390.515 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.001 local terms energy: -162.845604 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -49.471 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: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -533.847060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.847060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.039919 (E_RNA) where: Base-Base interactions energy: -384.751 where: short stacking energy: -151.051 Base-Backbone interact. energy: -0.016 local terms energy: -149.273412 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -543.240633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.240633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.560811 (E_RNA) where: Base-Base interactions energy: -384.504 where: short stacking energy: -152.100 Base-Backbone interact. energy: -0.000 local terms energy: -159.056665 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -47.984 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: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -529.604809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.604809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.072280 (E_RNA) where: Base-Base interactions energy: -380.229 where: short stacking energy: -153.935 Base-Backbone interact. energy: -0.491 local terms energy: -151.778947 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -509.074690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.074690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.376475 (E_RNA) where: Base-Base interactions energy: -358.138 where: short stacking energy: -137.930 Base-Backbone interact. energy: -0.033 local terms energy: -151.205581 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -47.008 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: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -471.753351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.753351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.965861 (E_RNA) where: Base-Base interactions energy: -337.915 where: short stacking energy: -127.672 Base-Backbone interact. energy: 0.242 local terms energy: -135.996323 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -424.642421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.642421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.331127 (E_RNA) where: Base-Base interactions energy: -312.205 where: short stacking energy: -111.697 Base-Backbone interact. energy: -1.126 local terms energy: -113.000087 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. 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: -450.289592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.289592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.776771 (E_RNA) where: Base-Base interactions energy: -334.296 where: short stacking energy: -121.528 Base-Backbone interact. energy: 2.398 local terms energy: -120.878808 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -390.477096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.477096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.714956 (E_RNA) where: Base-Base interactions energy: -291.106 where: short stacking energy: -111.915 Base-Backbone interact. energy: -0.575 local terms energy: -108.034011 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -29.144 Dist. restrs. and SS energy: 9.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -416.562311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.562311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.336779 (E_RNA) where: Base-Base interactions energy: -297.470 where: short stacking energy: -107.421 Base-Backbone interact. energy: -0.100 local terms energy: -120.766864 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -36.536 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: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -559.334847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.334847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.535807 (E_RNA) where: Base-Base interactions energy: -396.649 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.001 local terms energy: -162.886189 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -51.254 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: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -534.651380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.651380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.850525 (E_RNA) where: Base-Base interactions energy: -373.808 where: short stacking energy: -143.155 Base-Backbone interact. energy: -0.010 local terms energy: -161.032400 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -539.073811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.073811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.245684 (E_RNA) where: Base-Base interactions energy: -381.375 where: short stacking energy: -155.885 Base-Backbone interact. energy: -0.037 local terms energy: -157.834345 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -48.884 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: 235 Temperature: 1.050000 Total energy: -534.747692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.747692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.877343 (E_RNA) where: Base-Base interactions energy: -387.060 where: short stacking energy: -149.889 Base-Backbone interact. energy: -0.018 local terms energy: -147.799252 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -48.722 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: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -513.227429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.227429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.600508 (E_RNA) where: Base-Base interactions energy: -366.406 where: short stacking energy: -139.886 Base-Backbone interact. energy: -0.003 local terms energy: -147.316015 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -469.495039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.495039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.494888 (E_RNA) where: Base-Base interactions energy: -329.771 where: short stacking energy: -121.476 Base-Backbone interact. energy: -1.756 local terms energy: -140.020013 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 1.000 (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: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -452.547694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.547694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.033785 (E_RNA) where: Base-Base interactions energy: -316.832 where: short stacking energy: -122.229 Base-Backbone interact. energy: -1.726 local terms energy: -136.476632 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -450.896612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.896612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.459564 (E_RNA) where: Base-Base interactions energy: -313.591 where: short stacking energy: -119.660 Base-Backbone interact. energy: -2.764 local terms energy: -141.104707 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -32.571 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -376.010433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.010433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.598458 (E_RNA) where: Base-Base interactions energy: -286.715 where: short stacking energy: -99.858 Base-Backbone interact. energy: -0.483 local terms energy: -94.399665 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -23.508 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -423.404469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.404469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.296392 (E_RNA) where: Base-Base interactions energy: -312.727 where: short stacking energy: -116.367 Base-Backbone interact. energy: 0.251 local terms energy: -116.820201 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -548.210742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.210742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.266079 (E_RNA) where: Base-Base interactions energy: -382.455 where: short stacking energy: -151.060 Base-Backbone interact. energy: -0.001 local terms energy: -165.810697 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -540.222634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.222634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.333138 (E_RNA) where: Base-Base interactions energy: -378.393 where: short stacking energy: -154.495 Base-Backbone interact. energy: -0.728 local terms energy: -161.212281 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -49.405 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: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -540.540112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.540112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.993590 (E_RNA) where: Base-Base interactions energy: -379.941 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.007 local terms energy: -161.046103 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -524.494400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.494400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.640673 (E_RNA) where: Base-Base interactions energy: -366.049 where: short stacking energy: -143.726 Base-Backbone interact. energy: -0.077 local terms energy: -158.514230 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -45.138 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: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -514.681119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.681119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.225952 (E_RNA) where: Base-Base interactions energy: -357.772 where: short stacking energy: -140.898 Base-Backbone interact. energy: -0.293 local terms energy: -157.161438 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -45.662 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: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -467.292748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.292748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.684990 (E_RNA) where: Base-Base interactions energy: -339.192 where: short stacking energy: -123.730 Base-Backbone interact. energy: 3.953 local terms energy: -135.445747 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -445.635707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.635707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.808415 (E_RNA) where: Base-Base interactions energy: -317.563 where: short stacking energy: -123.196 Base-Backbone interact. energy: 0.248 local terms energy: -133.493861 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -443.073029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.073029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.789993 (E_RNA) where: Base-Base interactions energy: -321.309 where: short stacking energy: -119.247 Base-Backbone interact. energy: -0.608 local terms energy: -123.873319 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -31.748 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: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -419.795905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.795905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.914412 (E_RNA) where: Base-Base interactions energy: -308.865 where: short stacking energy: -106.096 Base-Backbone interact. energy: -0.207 local terms energy: -115.842620 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -376.468764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.468764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.807197 (E_RNA) where: Base-Base interactions energy: -268.347 where: short stacking energy: -96.300 Base-Backbone interact. energy: 3.544 local terms energy: -119.004086 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 7.338 (S_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: 237 Temperature: 0.900000 Total energy: -545.744676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.744676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.792457 (E_RNA) where: Base-Base interactions energy: -381.006 where: short stacking energy: -146.957 Base-Backbone interact. energy: -0.002 local terms energy: -164.783626 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -50.446 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -543.252686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.252686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.659951 (E_RNA) where: Base-Base interactions energy: -382.903 where: short stacking energy: -154.954 Base-Backbone interact. energy: -0.300 local terms energy: -160.456807 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -47.200 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: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -534.410160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.410160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.637313 (E_RNA) where: Base-Base interactions energy: -381.309 where: short stacking energy: -148.024 Base-Backbone interact. energy: -0.050 local terms energy: -153.278822 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -49.487 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: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -518.050506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.050506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.500498 (E_RNA) where: Base-Base interactions energy: -369.057 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.044 local terms energy: -149.399716 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -46.611 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: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -517.837622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.837622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.271035 (E_RNA) where: Base-Base interactions energy: -363.121 where: short stacking energy: -140.444 Base-Backbone interact. energy: -0.003 local terms energy: -155.147075 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -470.377373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.377373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.139062 (E_RNA) where: Base-Base interactions energy: -331.826 where: short stacking energy: -118.190 Base-Backbone interact. energy: -0.023 local terms energy: -142.289992 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -459.970758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.970758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.292846 (E_RNA) where: Base-Base interactions energy: -339.980 where: short stacking energy: -128.546 Base-Backbone interact. energy: -0.365 local terms energy: -121.947506 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -445.480462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.480462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.374521 (E_RNA) where: Base-Base interactions energy: -327.852 where: short stacking energy: -126.333 Base-Backbone interact. energy: -1.172 local terms energy: -122.351300 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -395.093565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.093565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.052583 (E_RNA) where: Base-Base interactions energy: -280.447 where: short stacking energy: -106.884 Base-Backbone interact. energy: -0.695 local terms energy: -117.910197 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -350.402616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.402616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.033202 (E_RNA) where: Base-Base interactions energy: -254.540 where: short stacking energy: -85.979 Base-Backbone interact. energy: -0.277 local terms energy: -100.216676 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -19.067 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -544.082135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.082135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.085434 (E_RNA) where: Base-Base interactions energy: -386.704 where: short stacking energy: -150.548 Base-Backbone interact. energy: -0.003 local terms energy: -157.378233 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -44.008 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: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -546.291775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.291775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.414322 (E_RNA) where: Base-Base interactions energy: -385.052 where: short stacking energy: -155.178 Base-Backbone interact. energy: -0.487 local terms energy: -160.875494 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -46.300 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: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -532.774668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.774668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.257586 (E_RNA) where: Base-Base interactions energy: -378.835 where: short stacking energy: -149.265 Base-Backbone interact. energy: -0.004 local terms energy: -154.419209 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -47.054 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: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -521.952861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.952861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.306178 (E_RNA) where: Base-Base interactions energy: -362.175 where: short stacking energy: -141.398 Base-Backbone interact. energy: -0.674 local terms energy: -160.199103 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -469.769144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.769144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.380537 (E_RNA) where: Base-Base interactions energy: -336.105 where: short stacking energy: -125.294 Base-Backbone interact. energy: -0.612 local terms energy: -134.663152 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -522.885196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.885196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.992332 (E_RNA) where: Base-Base interactions energy: -367.870 where: short stacking energy: -142.370 Base-Backbone interact. energy: -0.049 local terms energy: -155.073032 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -466.922164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.922164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.672264 (E_RNA) where: Base-Base interactions energy: -329.129 where: short stacking energy: -128.566 Base-Backbone interact. energy: -1.046 local terms energy: -138.497090 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -39.840 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: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -431.052310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.052310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.736165 (E_RNA) where: Base-Base interactions energy: -312.701 where: short stacking energy: -114.787 Base-Backbone interact. energy: -0.637 local terms energy: -120.397840 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -406.368401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.368401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.987512 (E_RNA) where: Base-Base interactions energy: -299.736 where: short stacking energy: -115.674 Base-Backbone interact. energy: 0.343 local terms energy: -109.594459 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -359.442384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.442384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.117443 (E_RNA) where: Base-Base interactions energy: -257.475 where: short stacking energy: -93.127 Base-Backbone interact. energy: 1.427 local terms energy: -109.069250 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -548.112917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.112917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.299848 (E_RNA) where: Base-Base interactions energy: -389.967 where: short stacking energy: -156.665 Base-Backbone interact. energy: -0.123 local terms energy: -158.209401 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -546.416760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.416760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.819106 (E_RNA) where: Base-Base interactions energy: -378.208 where: short stacking energy: -150.936 Base-Backbone interact. energy: -0.006 local terms energy: -168.604444 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -532.499209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.499209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.751624 (E_RNA) where: Base-Base interactions energy: -379.883 where: short stacking energy: -149.616 Base-Backbone interact. energy: -0.005 local terms energy: -152.864033 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -531.506991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.506991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.706225 (E_RNA) where: Base-Base interactions energy: -371.368 where: short stacking energy: -147.453 Base-Backbone interact. energy: -0.001 local terms energy: -160.336867 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -47.120 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: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -479.531155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.531155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.430256 (E_RNA) where: Base-Base interactions energy: -353.223 where: short stacking energy: -129.252 Base-Backbone interact. energy: 0.394 local terms energy: -127.600391 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -33.928 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: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -507.642473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.642473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.235215 (E_RNA) where: Base-Base interactions energy: -365.134 where: short stacking energy: -144.610 Base-Backbone interact. energy: -0.501 local terms energy: -142.599682 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -44.313 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: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -448.042163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.042163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.102982 (E_RNA) where: Base-Base interactions energy: -322.666 where: short stacking energy: -115.067 Base-Backbone interact. energy: 1.326 local terms energy: -128.762480 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -410.425452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.425452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.596027 (E_RNA) where: Base-Base interactions energy: -304.223 where: short stacking energy: -107.484 Base-Backbone interact. energy: -0.483 local terms energy: -108.889984 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -399.925402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.925402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.527421 (E_RNA) where: Base-Base interactions energy: -302.374 where: short stacking energy: -107.478 Base-Backbone interact. energy: -0.519 local terms energy: -98.657910 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -373.172647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.172647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.337167 (E_RNA) where: Base-Base interactions energy: -285.582 where: short stacking energy: -104.452 Base-Backbone interact. energy: -0.209 local terms energy: -96.354663 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 8.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -550.828349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.828349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.273978 (E_RNA) where: Base-Base interactions energy: -385.843 where: short stacking energy: -150.619 Base-Backbone interact. energy: -0.291 local terms energy: -165.139479 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -48.586 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: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -540.068760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.068760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.263491 (E_RNA) where: Base-Base interactions energy: -378.768 where: short stacking energy: -147.143 Base-Backbone interact. energy: 1.510 local terms energy: -163.006222 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -45.364 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: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -538.319547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.319547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.858947 (E_RNA) where: Base-Base interactions energy: -390.048 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.005 local terms energy: -148.806482 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -538.476254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.476254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.668428 (E_RNA) where: Base-Base interactions energy: -378.011 where: short stacking energy: -150.459 Base-Backbone interact. energy: -0.001 local terms energy: -160.656324 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -48.341 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: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -519.419848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.419848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.867359 (E_RNA) where: Base-Base interactions energy: -380.702 where: short stacking energy: -152.345 Base-Backbone interact. energy: -0.213 local terms energy: -138.952847 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -47.460 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: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -481.943347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.943347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.722246 (E_RNA) where: Base-Base interactions energy: -348.425 where: short stacking energy: -133.194 Base-Backbone interact. energy: -0.300 local terms energy: -133.997414 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -36.570 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: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -461.759366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.759366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.930900 (E_RNA) where: Base-Base interactions energy: -321.476 where: short stacking energy: -119.160 Base-Backbone interact. energy: -0.239 local terms energy: -142.216529 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -414.612946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.612946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.180852 (E_RNA) where: Base-Base interactions energy: -303.661 where: short stacking energy: -110.674 Base-Backbone interact. energy: -0.604 local terms energy: -112.915942 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 2.568 (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: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -369.979535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.979535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.784352 (E_RNA) where: Base-Base interactions energy: -265.652 where: short stacking energy: -89.336 Base-Backbone interact. energy: -1.480 local terms energy: -108.839231 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -399.752054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.752054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.789959 (E_RNA) where: Base-Base interactions energy: -279.174 where: short stacking energy: -101.951 Base-Backbone interact. energy: -0.599 local terms energy: -124.016519 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: 4.038 (S_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: -549.654167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.654167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.753220 (E_RNA) where: Base-Base interactions energy: -392.993 where: short stacking energy: -155.083 Base-Backbone interact. energy: -0.036 local terms energy: -156.753492 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -543.888682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.888682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.391199 (E_RNA) where: Base-Base interactions energy: -384.131 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.041 local terms energy: -160.218761 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -51.775 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: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -534.436541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.436541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.493477 (E_RNA) where: Base-Base interactions energy: -382.536 where: short stacking energy: -144.521 Base-Backbone interact. energy: -0.003 local terms energy: -151.954448 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -45.427 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: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -520.346451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.346451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.596642 (E_RNA) where: Base-Base interactions energy: -372.154 where: short stacking energy: -143.556 Base-Backbone interact. energy: -0.002 local terms energy: -148.560801 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.250 (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: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -516.208147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.208147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.359473 (E_RNA) where: Base-Base interactions energy: -377.509 where: short stacking energy: -145.778 Base-Backbone interact. energy: -0.691 local terms energy: -138.159323 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -44.730 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: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -470.670104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.670104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.614234 (E_RNA) where: Base-Base interactions energy: -333.948 where: short stacking energy: -124.631 Base-Backbone interact. energy: 0.741 local terms energy: -138.407650 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -34.205 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: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -452.111616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.111616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.691136 (E_RNA) where: Base-Base interactions energy: -327.074 where: short stacking energy: -126.594 Base-Backbone interact. energy: 0.155 local terms energy: -128.771828 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 3.580 (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: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -388.811473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.811473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.696481 (E_RNA) where: Base-Base interactions energy: -276.790 where: short stacking energy: -96.218 Base-Backbone interact. energy: 1.163 local terms energy: -118.087535 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -415.091585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.091585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.490069 (E_RNA) where: Base-Base interactions energy: -308.452 where: short stacking energy: -113.935 Base-Backbone interact. energy: -1.242 local terms energy: -109.795760 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -369.335500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.335500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.073090 (E_RNA) where: Base-Base interactions energy: -252.312 where: short stacking energy: -88.342 Base-Backbone interact. energy: 3.721 local terms energy: -126.482310 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -542.074883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.074883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.237526 (E_RNA) where: Base-Base interactions energy: -391.964 where: short stacking energy: -152.278 Base-Backbone interact. energy: -0.006 local terms energy: -150.267402 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -49.164 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: 242 Temperature: 0.950000 Total energy: -549.217882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.217882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.358725 (E_RNA) where: Base-Base interactions energy: -386.861 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.096 local terms energy: -162.402198 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -50.188 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: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -521.239820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.239820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.452980 (E_RNA) where: Base-Base interactions energy: -370.722 where: short stacking energy: -144.395 Base-Backbone interact. energy: -0.422 local terms energy: -150.308266 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -44.175 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: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -535.506275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.506275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.683034 (E_RNA) where: Base-Base interactions energy: -373.618 where: short stacking energy: -142.730 Base-Backbone interact. energy: -0.002 local terms energy: -162.063599 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -496.490189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.490189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.699343 (E_RNA) where: Base-Base interactions energy: -360.052 where: short stacking energy: -131.642 Base-Backbone interact. energy: 1.278 local terms energy: -138.328706 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 0.209 (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: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -512.735163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.735163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.012061 (E_RNA) where: Base-Base interactions energy: -360.854 where: short stacking energy: -133.120 Base-Backbone interact. energy: -0.003 local terms energy: -152.154169 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -450.362155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.362155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.812071 (E_RNA) where: Base-Base interactions energy: -321.870 where: short stacking energy: -116.709 Base-Backbone interact. energy: 5.716 local terms energy: -138.658404 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -37.562 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: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -407.819283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.819283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.611434 (E_RNA) where: Base-Base interactions energy: -296.141 where: short stacking energy: -113.679 Base-Backbone interact. energy: -0.973 local terms energy: -115.496941 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -29.505 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: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -440.077549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.077549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.216499 (E_RNA) where: Base-Base interactions energy: -320.328 where: short stacking energy: -119.128 Base-Backbone interact. energy: 1.589 local terms energy: -124.477538 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -32.500 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -369.490305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.490305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.120717 (E_RNA) where: Base-Base interactions energy: -284.126 where: short stacking energy: -98.136 Base-Backbone interact. energy: 1.228 local terms energy: -91.222369 where: bonds (distance) C4'-P energy: -10.879 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -550.045856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.045856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.411929 (E_RNA) where: Base-Base interactions energy: -386.254 where: short stacking energy: -151.966 Base-Backbone interact. energy: -0.587 local terms energy: -163.570285 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -49.714 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: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -538.346490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.346490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.630939 (E_RNA) where: Base-Base interactions energy: -382.421 where: short stacking energy: -151.892 Base-Backbone interact. energy: -0.041 local terms energy: -157.890299 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -534.069806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.069806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.120314 (E_RNA) where: Base-Base interactions energy: -374.905 where: short stacking energy: -144.773 Base-Backbone interact. energy: -0.602 local terms energy: -158.613241 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -49.609 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: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -535.502094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.502094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.858364 (E_RNA) where: Base-Base interactions energy: -381.776 where: short stacking energy: -150.857 Base-Backbone interact. energy: -0.220 local terms energy: -153.861828 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -50.869 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: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -486.108343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.108343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.145145 (E_RNA) where: Base-Base interactions energy: -345.817 where: short stacking energy: -126.735 Base-Backbone interact. energy: -0.143 local terms energy: -141.185390 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -37.520 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: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -523.508707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.508707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.972685 (E_RNA) where: Base-Base interactions energy: -370.450 where: short stacking energy: -145.676 Base-Backbone interact. energy: -0.001 local terms energy: -153.521942 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -463.438490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.438490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.178486 (E_RNA) where: Base-Base interactions energy: -337.407 where: short stacking energy: -122.551 Base-Backbone interact. energy: -0.566 local terms energy: -127.204803 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -435.691033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.691033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.888068 (E_RNA) where: Base-Base interactions energy: -309.854 where: short stacking energy: -109.285 Base-Backbone interact. energy: -0.519 local terms energy: -126.514680 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 1.197 (S_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: 243 Temperature: 1.300000 Total energy: -399.225202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.225202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.316383 (E_RNA) where: Base-Base interactions energy: -290.395 where: short stacking energy: -102.418 Base-Backbone interact. energy: -0.745 local terms energy: -116.177155 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -354.103616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.103616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.805547 (E_RNA) where: Base-Base interactions energy: -256.267 where: short stacking energy: -91.776 Base-Backbone interact. energy: 1.357 local terms energy: -102.896035 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -24.634 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: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -546.180615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.180615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.584131 (E_RNA) where: Base-Base interactions energy: -391.546 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.010 local terms energy: -155.145975 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.404 (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: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -550.783419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.783419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.145889 (E_RNA) where: Base-Base interactions energy: -392.627 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.001 local terms energy: -158.517606 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -530.041364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.041364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.142331 (E_RNA) where: Base-Base interactions energy: -377.909 where: short stacking energy: -146.042 Base-Backbone interact. energy: -0.579 local terms energy: -151.655045 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -516.341710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.341710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.824781 (E_RNA) where: Base-Base interactions energy: -371.826 where: short stacking energy: -144.609 Base-Backbone interact. energy: -0.023 local terms energy: -144.975399 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -522.294169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.294169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.130926 (E_RNA) where: Base-Base interactions energy: -373.371 where: short stacking energy: -154.518 Base-Backbone interact. energy: -0.014 local terms energy: -149.746032 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -49.772 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: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -465.561914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.561914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.055298 (E_RNA) where: Base-Base interactions energy: -339.776 where: short stacking energy: -124.434 Base-Backbone interact. energy: 1.602 local terms energy: -127.881191 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -37.965 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: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -439.358552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.358552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.912284 (E_RNA) where: Base-Base interactions energy: -322.967 where: short stacking energy: -119.330 Base-Backbone interact. energy: -1.026 local terms energy: -120.438107 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -429.059160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.059160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.045895 (E_RNA) where: Base-Base interactions energy: -310.094 where: short stacking energy: -116.413 Base-Backbone interact. energy: -0.956 local terms energy: -120.995947 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -28.807 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -401.100447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.100447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.651288 (E_RNA) where: Base-Base interactions energy: -289.879 where: short stacking energy: -106.802 Base-Backbone interact. energy: 1.100 local terms energy: -117.872198 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -373.191437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.191437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.444197 (E_RNA) where: Base-Base interactions energy: -279.248 where: short stacking energy: -102.929 Base-Backbone interact. energy: -0.453 local terms energy: -95.742984 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -548.621352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.621352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.751732 (E_RNA) where: Base-Base interactions energy: -391.291 where: short stacking energy: -155.165 Base-Backbone interact. energy: -0.002 local terms energy: -157.459403 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -49.044 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: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -545.023663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.023663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.183941 (E_RNA) where: Base-Base interactions energy: -387.447 where: short stacking energy: -148.586 Base-Backbone interact. energy: -0.000 local terms energy: -157.737080 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -46.477 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: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -535.492968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.492968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.849263 (E_RNA) where: Base-Base interactions energy: -379.936 where: short stacking energy: -155.284 Base-Backbone interact. energy: -0.002 local terms energy: -155.911902 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -48.257 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: 245 Temperature: 1.050000 Total energy: -539.360219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.360219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.547732 (E_RNA) where: Base-Base interactions energy: -381.497 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.076 local terms energy: -157.975030 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -49.524 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: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -519.277136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.277136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.064785 (E_RNA) where: Base-Base interactions energy: -371.465 where: short stacking energy: -149.230 Base-Backbone interact. energy: -0.021 local terms energy: -148.578849 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -49.494 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: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -445.492494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.492494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.494459 (E_RNA) where: Base-Base interactions energy: -322.200 where: short stacking energy: -111.745 Base-Backbone interact. energy: 0.157 local terms energy: -126.377357 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -442.416943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.416943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.048222 (E_RNA) where: Base-Base interactions energy: -318.371 where: short stacking energy: -117.804 Base-Backbone interact. energy: -0.066 local terms energy: -127.610931 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -395.606596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.606596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.479217 (E_RNA) where: Base-Base interactions energy: -268.787 where: short stacking energy: -103.578 Base-Backbone interact. energy: -0.757 local terms energy: -134.216856 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -421.198095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.198095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.292939 (E_RNA) where: Base-Base interactions energy: -320.381 where: short stacking energy: -121.748 Base-Backbone interact. energy: 4.806 local terms energy: -107.717480 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -10.879 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -368.073587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.073587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.564786 (E_RNA) where: Base-Base interactions energy: -255.998 where: short stacking energy: -92.179 Base-Backbone interact. energy: -0.650 local terms energy: -116.916929 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -553.419691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.419691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.559229 (E_RNA) where: Base-Base interactions energy: -396.985 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.001 local terms energy: -156.572553 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -50.159 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: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -546.333556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.333556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.477818 (E_RNA) where: Base-Base interactions energy: -391.988 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.042 local terms energy: -154.448485 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -50.334 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: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -536.149620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.149620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.434620 (E_RNA) where: Base-Base interactions energy: -384.005 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.003 local terms energy: -152.426323 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -47.895 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: 246 Temperature: 1.050000 Total energy: -532.545778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.545778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.017927 (E_RNA) where: Base-Base interactions energy: -368.567 where: short stacking energy: -142.954 Base-Backbone interact. energy: -0.577 local terms energy: -164.430248 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -521.332382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.332382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.518669 (E_RNA) where: Base-Base interactions energy: -366.426 where: short stacking energy: -140.174 Base-Backbone interact. energy: -0.004 local terms energy: -155.087708 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -46.877 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: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -437.747791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.747791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.726370 (E_RNA) where: Base-Base interactions energy: -325.712 where: short stacking energy: -117.131 Base-Backbone interact. energy: 1.026 local terms energy: -115.657998 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -450.341883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.341883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.090663 (E_RNA) where: Base-Base interactions energy: -334.879 where: short stacking energy: -117.905 Base-Backbone interact. energy: -0.938 local terms energy: -115.998800 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -393.819999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.819999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.904655 (E_RNA) where: Base-Base interactions energy: -281.226 where: short stacking energy: -106.149 Base-Backbone interact. energy: 1.508 local terms energy: -119.441504 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -447.261667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.261667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.368399 (E_RNA) where: Base-Base interactions energy: -325.009 where: short stacking energy: -117.718 Base-Backbone interact. energy: 0.261 local terms energy: -123.620603 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -356.895614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.895614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.526823 (E_RNA) where: Base-Base interactions energy: -263.286 where: short stacking energy: -89.042 Base-Backbone interact. energy: -0.564 local terms energy: -102.151004 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 8.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -552.577149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.577149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.760347 (E_RNA) where: Base-Base interactions energy: -392.434 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.043 local terms energy: -160.283474 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -50.269 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: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -545.743393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.743393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.931084 (E_RNA) where: Base-Base interactions energy: -387.638 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.003 local terms energy: -158.289539 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -49.978 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: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -541.494606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.494606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.758573 (E_RNA) where: Base-Base interactions energy: -382.508 where: short stacking energy: -150.103 Base-Backbone interact. energy: -0.046 local terms energy: -160.124208 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -531.155436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.155436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.505110 (E_RNA) where: Base-Base interactions energy: -368.959 where: short stacking energy: -142.157 Base-Backbone interact. energy: -0.010 local terms energy: -162.536627 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -45.591 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: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -525.143319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.143319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.237654 (E_RNA) where: Base-Base interactions energy: -384.408 where: short stacking energy: -146.097 Base-Backbone interact. energy: -0.008 local terms energy: -140.822253 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -46.097 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: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -453.068506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.068506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.090059 (E_RNA) where: Base-Base interactions energy: -329.038 where: short stacking energy: -122.364 Base-Backbone interact. energy: 0.175 local terms energy: -125.226940 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -441.077810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.077810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.162676 (E_RNA) where: Base-Base interactions energy: -323.223 where: short stacking energy: -115.112 Base-Backbone interact. energy: 4.538 local terms energy: -125.817016 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -428.662692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.662692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.514852 (E_RNA) where: Base-Base interactions energy: -308.999 where: short stacking energy: -116.671 Base-Backbone interact. energy: 2.142 local terms energy: -124.658292 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -404.989962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.989962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.062178 (E_RNA) where: Base-Base interactions energy: -292.303 where: short stacking energy: -109.124 Base-Backbone interact. energy: 0.200 local terms energy: -120.959320 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 8.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -356.345710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.345710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.910061 (E_RNA) where: Base-Base interactions energy: -259.765 where: short stacking energy: -98.372 Base-Backbone interact. energy: -1.809 local terms energy: -99.388928 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -546.982766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.982766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.409567 (E_RNA) where: Base-Base interactions energy: -379.688 where: short stacking energy: -147.776 Base-Backbone interact. energy: -0.003 local terms energy: -167.718004 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -47.851 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: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -550.183936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.183936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.371292 (E_RNA) where: Base-Base interactions energy: -393.610 where: short stacking energy: -155.333 Base-Backbone interact. energy: -0.003 local terms energy: -156.758363 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.988 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: -529.076004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.076004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.266072 (E_RNA) where: Base-Base interactions energy: -364.001 where: short stacking energy: -141.057 Base-Backbone interact. energy: -0.013 local terms energy: -165.251886 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -47.290 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: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -525.625594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.625594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.099628 (E_RNA) where: Base-Base interactions energy: -369.833 where: short stacking energy: -148.996 Base-Backbone interact. energy: -0.015 local terms energy: -156.251605 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -45.146 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: 248 Temperature: 1.100000 Total energy: -514.185263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.185263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.653774 (E_RNA) where: Base-Base interactions energy: -367.701 where: short stacking energy: -141.718 Base-Backbone interact. energy: -0.033 local terms energy: -146.920061 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -43.884 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: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -454.571632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.571632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.721200 (E_RNA) where: Base-Base interactions energy: -326.295 where: short stacking energy: -123.041 Base-Backbone interact. energy: -0.137 local terms energy: -129.289434 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -466.971063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.971063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.578051 (E_RNA) where: Base-Base interactions energy: -340.424 where: short stacking energy: -121.430 Base-Backbone interact. energy: 4.513 local terms energy: -132.013199 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -435.595697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.595697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.427034 (E_RNA) where: Base-Base interactions energy: -302.268 where: short stacking energy: -109.861 Base-Backbone interact. energy: -0.161 local terms energy: -135.997489 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -384.138621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.138621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.910658 (E_RNA) where: Base-Base interactions energy: -275.818 where: short stacking energy: -99.037 Base-Backbone interact. energy: -1.147 local terms energy: -112.945420 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 5.772 (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: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -373.266701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.266701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.196619 (E_RNA) where: Base-Base interactions energy: -261.544 where: short stacking energy: -85.073 Base-Backbone interact. energy: 1.253 local terms energy: -125.905513 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -543.834970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.834970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.954240 (E_RNA) where: Base-Base interactions energy: -384.820 where: short stacking energy: -154.708 Base-Backbone interact. energy: -0.005 local terms energy: -159.129825 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -48.523 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: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -541.245021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.245021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.607317 (E_RNA) where: Base-Base interactions energy: -377.011 where: short stacking energy: -146.213 Base-Backbone interact. energy: -0.002 local terms energy: -164.936663 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -541.498815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.498815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.854666 (E_RNA) where: Base-Base interactions energy: -380.664 where: short stacking energy: -150.985 Base-Backbone interact. energy: 1.126 local terms energy: -163.107059 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -521.115113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.115113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.433749 (E_RNA) where: Base-Base interactions energy: -379.257 where: short stacking energy: -151.079 Base-Backbone interact. energy: -0.002 local terms energy: -142.174732 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -45.405 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: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -517.744129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.744129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.105648 (E_RNA) where: Base-Base interactions energy: -369.916 where: short stacking energy: -141.974 Base-Backbone interact. energy: -0.003 local terms energy: -149.676998 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -462.072681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.072681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.463461 (E_RNA) where: Base-Base interactions energy: -337.448 where: short stacking energy: -129.143 Base-Backbone interact. energy: 0.665 local terms energy: -129.680570 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 4.391 (S_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: 249 Temperature: 1.200000 Total energy: -430.489923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.489923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.756112 (E_RNA) where: Base-Base interactions energy: -303.793 where: short stacking energy: -117.894 Base-Backbone interact. energy: -0.764 local terms energy: -130.198864 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 4.266 (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: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -447.747898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.747898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.725974 (E_RNA) where: Base-Base interactions energy: -332.631 where: short stacking energy: -119.844 Base-Backbone interact. energy: -0.713 local terms energy: -115.382051 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -34.524 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: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -403.575617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.575617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.477146 (E_RNA) where: Base-Base interactions energy: -297.550 where: short stacking energy: -95.175 Base-Backbone interact. energy: 0.251 local terms energy: -109.875125 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -365.218972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.218972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.938891 (E_RNA) where: Base-Base interactions energy: -263.577 where: short stacking energy: -93.997 Base-Backbone interact. energy: 0.478 local terms energy: -108.839882 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -29.453 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -536.091429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.091429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.151156 (E_RNA) where: Base-Base interactions energy: -377.821 where: short stacking energy: -146.342 Base-Backbone interact. energy: -0.046 local terms energy: -158.283917 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -46.029 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: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -544.523362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.523362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.831240 (E_RNA) where: Base-Base interactions energy: -380.978 where: short stacking energy: -148.126 Base-Backbone interact. energy: -0.591 local terms energy: -163.261767 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -535.938501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.938501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.414802 (E_RNA) where: Base-Base interactions energy: -384.152 where: short stacking energy: -153.756 Base-Backbone interact. energy: -0.594 local terms energy: -151.975493 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -521.236561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.236561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.653216 (E_RNA) where: Base-Base interactions energy: -376.356 where: short stacking energy: -147.207 Base-Backbone interact. energy: -0.129 local terms energy: -145.167675 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -483.310523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.310523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.082744 (E_RNA) where: Base-Base interactions energy: -347.633 where: short stacking energy: -136.202 Base-Backbone interact. energy: -0.473 local terms energy: -137.975978 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -517.993990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.993990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.276337 (E_RNA) where: Base-Base interactions energy: -365.112 where: short stacking energy: -138.629 Base-Backbone interact. energy: -0.001 local terms energy: -153.163808 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -446.746489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.746489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.209454 (E_RNA) where: Base-Base interactions energy: -315.665 where: short stacking energy: -117.274 Base-Backbone interact. energy: -0.651 local terms energy: -133.893747 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -448.429540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.429540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.269669 (E_RNA) where: Base-Base interactions energy: -327.167 where: short stacking energy: -122.754 Base-Backbone interact. energy: 0.652 local terms energy: -124.754126 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -33.842 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: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -404.498297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.498297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.795306 (E_RNA) where: Base-Base interactions energy: -296.470 where: short stacking energy: -97.492 Base-Backbone interact. energy: 2.885 local terms energy: -119.209686 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 8.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -369.282838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.282838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.237976 (E_RNA) where: Base-Base interactions energy: -267.990 where: short stacking energy: -95.681 Base-Backbone interact. energy: -0.481 local terms energy: -105.767012 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: 4.955 (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: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -545.858866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.858866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.955567 (E_RNA) where: Base-Base interactions energy: -388.039 where: short stacking energy: -153.275 Base-Backbone interact. energy: -0.668 local terms energy: -157.248948 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -49.060 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: 251 Temperature: 0.950000 Total energy: -543.419456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.419456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.595902 (E_RNA) where: Base-Base interactions energy: -380.876 where: short stacking energy: -149.361 Base-Backbone interact. energy: -0.128 local terms energy: -162.591593 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -541.442978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.442978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.776921 (E_RNA) where: Base-Base interactions energy: -381.884 where: short stacking energy: -154.377 Base-Backbone interact. energy: -0.001 local terms energy: -159.892109 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -51.237 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: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -536.250985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.250985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.480989 (E_RNA) where: Base-Base interactions energy: -378.307 where: short stacking energy: -154.137 Base-Backbone interact. energy: -0.588 local terms energy: -157.585779 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -51.104 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: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -473.400520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.400520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.870136 (E_RNA) where: Base-Base interactions energy: -337.193 where: short stacking energy: -128.925 Base-Backbone interact. energy: 0.550 local terms energy: -138.227394 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -37.492 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: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -509.020340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.020340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.577458 (E_RNA) where: Base-Base interactions energy: -366.720 where: short stacking energy: -142.093 Base-Backbone interact. energy: -0.054 local terms energy: -142.803358 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -452.935925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.935925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.636197 (E_RNA) where: Base-Base interactions energy: -330.274 where: short stacking energy: -125.615 Base-Backbone interact. energy: 0.766 local terms energy: -125.128084 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -410.029961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.029961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.553659 (E_RNA) where: Base-Base interactions energy: -302.093 where: short stacking energy: -106.175 Base-Backbone interact. energy: -0.347 local terms energy: -114.113013 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 6.524 (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: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -427.943458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.943458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.186858 (E_RNA) where: Base-Base interactions energy: -304.674 where: short stacking energy: -105.038 Base-Backbone interact. energy: -0.409 local terms energy: -123.103380 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -33.047 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: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -343.489651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.489651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.459411 (E_RNA) where: Base-Base interactions energy: -251.343 where: short stacking energy: -99.353 Base-Backbone interact. energy: 8.114 local terms energy: -106.322250 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -20.620 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -545.010945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.010945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.267049 (E_RNA) where: Base-Base interactions energy: -386.857 where: short stacking energy: -148.666 Base-Backbone interact. energy: -0.001 local terms energy: -158.408426 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -47.615 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: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -538.889445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.889445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.117694 (E_RNA) where: Base-Base interactions energy: -381.107 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.010 local terms energy: -158.000699 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -48.349 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: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -536.149671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.149671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.360136 (E_RNA) where: Base-Base interactions energy: -383.916 where: short stacking energy: -150.847 Base-Backbone interact. energy: -0.489 local terms energy: -151.954213 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -46.621 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: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -532.236190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.236190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.725835 (E_RNA) where: Base-Base interactions energy: -372.582 where: short stacking energy: -151.334 Base-Backbone interact. energy: -0.216 local terms energy: -159.927385 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -47.647 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: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -509.447448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.447448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.251324 (E_RNA) where: Base-Base interactions energy: -363.492 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.125 local terms energy: -146.633402 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -470.415505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.415505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.236785 (E_RNA) where: Base-Base interactions energy: -335.150 where: short stacking energy: -125.487 Base-Backbone interact. energy: -1.137 local terms energy: -136.369667 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -452.401852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.401852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.364965 (E_RNA) where: Base-Base interactions energy: -315.824 where: short stacking energy: -110.281 Base-Backbone interact. energy: -0.029 local terms energy: -137.511938 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -409.665532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.665532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.621521 (E_RNA) where: Base-Base interactions energy: -303.629 where: short stacking energy: -110.383 Base-Backbone interact. energy: 0.534 local terms energy: -114.507308 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.981 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -452.458821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.458821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.266772 (E_RNA) where: Base-Base interactions energy: -323.710 where: short stacking energy: -118.973 Base-Backbone interact. energy: -0.329 local terms energy: -130.227909 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -339.481904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.481904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.994250 (E_RNA) where: Base-Base interactions energy: -245.320 where: short stacking energy: -76.819 Base-Backbone interact. energy: -1.079 local terms energy: -105.595439 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -21.888 Dist. restrs. and SS energy: 12.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -549.088483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.088483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.394007 (E_RNA) where: Base-Base interactions energy: -385.502 where: short stacking energy: -157.569 Base-Backbone interact. energy: -0.003 local terms energy: -163.889107 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -48.894 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: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -534.107771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.107771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.198570 (E_RNA) where: Base-Base interactions energy: -383.018 where: short stacking energy: -148.564 Base-Backbone interact. energy: -0.471 local terms energy: -150.710020 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -44.748 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: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -534.312889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.312889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.762611 (E_RNA) where: Base-Base interactions energy: -374.656 where: short stacking energy: -149.395 Base-Backbone interact. energy: -0.043 local terms energy: -160.063962 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -524.939588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.939588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.593912 (E_RNA) where: Base-Base interactions energy: -370.301 where: short stacking energy: -145.902 Base-Backbone interact. energy: -0.018 local terms energy: -155.275156 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -524.478215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.478215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.815470 (E_RNA) where: Base-Base interactions energy: -372.324 where: short stacking energy: -152.300 Base-Backbone interact. energy: -0.001 local terms energy: -152.491069 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -47.681 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: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -465.305199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.305199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.464451 (E_RNA) where: Base-Base interactions energy: -337.037 where: short stacking energy: -123.633 Base-Backbone interact. energy: 0.244 local terms energy: -130.261640 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -439.229322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.229322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.239200 (E_RNA) where: Base-Base interactions energy: -316.650 where: short stacking energy: -117.598 Base-Backbone interact. energy: 0.191 local terms energy: -124.779552 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -443.853582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.853582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.893260 (E_RNA) where: Base-Base interactions energy: -322.895 where: short stacking energy: -114.954 Base-Backbone interact. energy: -0.341 local terms energy: -123.656871 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -421.630610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.630610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.381763 (E_RNA) where: Base-Base interactions energy: -309.484 where: short stacking energy: -109.964 Base-Backbone interact. energy: -0.872 local terms energy: -117.057039 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 5.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -338.662578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.662578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.046145 (E_RNA) where: Base-Base interactions energy: -254.347 where: short stacking energy: -89.594 Base-Backbone interact. energy: 3.909 local terms energy: -97.544304 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -23.169 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.936 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -544.412852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.412852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.596702 (E_RNA) where: Base-Base interactions energy: -392.067 where: short stacking energy: -155.223 Base-Backbone interact. energy: -0.041 local terms energy: -152.487983 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.636 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: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -535.793911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.793911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.880322 (E_RNA) where: Base-Base interactions energy: -377.074 where: short stacking energy: -150.595 Base-Backbone interact. energy: -0.004 local terms energy: -158.802139 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -46.693 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: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -539.980339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.980339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.494424 (E_RNA) where: Base-Base interactions energy: -382.736 where: short stacking energy: -152.669 Base-Backbone interact. energy: -0.010 local terms energy: -157.748379 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -49.350 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: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -524.512602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.512602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.784775 (E_RNA) where: Base-Base interactions energy: -382.513 where: short stacking energy: -148.907 Base-Backbone interact. energy: -0.014 local terms energy: -142.258741 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -47.960 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: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -522.505341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.505341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.796319 (E_RNA) where: Base-Base interactions energy: -377.472 where: short stacking energy: -150.415 Base-Backbone interact. energy: -0.001 local terms energy: -145.323331 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -48.839 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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -455.568982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.568982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.047500 (E_RNA) where: Base-Base interactions energy: -325.326 where: short stacking energy: -120.520 Base-Backbone interact. energy: 0.012 local terms energy: -133.805698 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -444.758923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.758923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.139743 (E_RNA) where: Base-Base interactions energy: -321.171 where: short stacking energy: -119.035 Base-Backbone interact. energy: -1.324 local terms energy: -126.643816 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: 4.381 (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: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -422.975849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.975849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.915534 (E_RNA) where: Base-Base interactions energy: -311.201 where: short stacking energy: -112.562 Base-Backbone interact. energy: -0.398 local terms energy: -113.317200 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -345.089534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.089534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.542713 (E_RNA) where: Base-Base interactions energy: -251.643 where: short stacking energy: -83.491 Base-Backbone interact. energy: 0.412 local terms energy: -101.311434 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 7.453 (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: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -384.848375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.848375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.472376 (E_RNA) where: Base-Base interactions energy: -283.978 where: short stacking energy: -99.173 Base-Backbone interact. energy: -0.160 local terms energy: -109.355465 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 8.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -558.409328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.409328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.621204 (E_RNA) where: Base-Base interactions energy: -396.133 where: short stacking energy: -159.252 Base-Backbone interact. energy: -0.593 local terms energy: -161.895346 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -52.570 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: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -540.712653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.712653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.185135 (E_RNA) where: Base-Base interactions energy: -377.570 where: short stacking energy: -151.164 Base-Backbone interact. energy: -0.393 local terms energy: -163.221836 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -48.728 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: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -528.580200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.580200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.729720 (E_RNA) where: Base-Base interactions energy: -373.670 where: short stacking energy: -146.153 Base-Backbone interact. energy: -0.002 local terms energy: -155.057675 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -46.901 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: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -529.609404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.609404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.314634 (E_RNA) where: Base-Base interactions energy: -368.565 where: short stacking energy: -151.797 Base-Backbone interact. energy: -0.005 local terms energy: -161.744523 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -46.130 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: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -524.069599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.069599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.724334 (E_RNA) where: Base-Base interactions energy: -370.359 where: short stacking energy: -147.177 Base-Backbone interact. energy: -0.253 local terms energy: -154.113281 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -45.477 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: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -459.824912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.824912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.578105 (E_RNA) where: Base-Base interactions energy: -335.340 where: short stacking energy: -121.974 Base-Backbone interact. energy: 0.965 local terms energy: -126.203465 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -469.556834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.556834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.242567 (E_RNA) where: Base-Base interactions energy: -342.947 where: short stacking energy: -128.962 Base-Backbone interact. energy: 0.907 local terms energy: -128.202761 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -36.523 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: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -435.533489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.533489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.772514 (E_RNA) where: Base-Base interactions energy: -306.047 where: short stacking energy: -115.044 Base-Backbone interact. energy: 5.022 local terms energy: -135.747371 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -35.272 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: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -359.714818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.714818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.950770 (E_RNA) where: Base-Base interactions energy: -258.684 where: short stacking energy: -90.474 Base-Backbone interact. energy: -0.856 local terms energy: -107.616813 where: bonds (distance) C4'-P energy: -9.869 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -411.052855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.052855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.891662 (E_RNA) where: Base-Base interactions energy: -300.391 where: short stacking energy: -108.113 Base-Backbone interact. energy: -1.027 local terms energy: -113.902709 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -28.552 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -548.552625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.552625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.816970 (E_RNA) where: Base-Base interactions energy: -386.904 where: short stacking energy: -156.183 Base-Backbone interact. energy: -0.011 local terms energy: -161.902110 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -46.751 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: 256 Temperature: 0.950000 Total energy: -548.756408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.756408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.947330 (E_RNA) where: Base-Base interactions energy: -399.169 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.004 local terms energy: -149.774842 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -49.849 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: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -539.872427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.872427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.240356 (E_RNA) where: Base-Base interactions energy: -383.939 where: short stacking energy: -149.833 Base-Backbone interact. energy: -0.000 local terms energy: -156.300917 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.146 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: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -514.420926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.420926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.594631 (E_RNA) where: Base-Base interactions energy: -360.034 where: short stacking energy: -140.097 Base-Backbone interact. energy: -0.012 local terms energy: -154.548605 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -43.777 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: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -525.291443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.291443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.577160 (E_RNA) where: Base-Base interactions energy: -362.294 where: short stacking energy: -139.716 Base-Backbone interact. energy: -0.018 local terms energy: -163.265724 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -465.737000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.737000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.666939 (E_RNA) where: Base-Base interactions energy: -339.167 where: short stacking energy: -113.810 Base-Backbone interact. energy: 2.636 local terms energy: -130.135343 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -30.847 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: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -457.195297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.195297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.848386 (E_RNA) where: Base-Base interactions energy: -332.719 where: short stacking energy: -119.827 Base-Backbone interact. energy: 0.883 local terms energy: -126.012764 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -34.051 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: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -436.601653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.601653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.689224 (E_RNA) where: Base-Base interactions energy: -314.443 where: short stacking energy: -116.768 Base-Backbone interact. energy: -0.445 local terms energy: -124.801459 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -416.452832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.452832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.692478 (E_RNA) where: Base-Base interactions energy: -294.415 where: short stacking energy: -113.736 Base-Backbone interact. energy: -0.210 local terms energy: -132.067166 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 10.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -337.093905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.093905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.971834 (E_RNA) where: Base-Base interactions energy: -253.853 where: short stacking energy: -84.007 Base-Backbone interact. energy: 3.119 local terms energy: -96.237602 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 9.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -552.883418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.883418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.014238 (E_RNA) where: Base-Base interactions energy: -391.546 where: short stacking energy: -157.973 Base-Backbone interact. energy: -0.002 local terms energy: -161.466012 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -545.212213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.212213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.454262 (E_RNA) where: Base-Base interactions energy: -381.150 where: short stacking energy: -156.035 Base-Backbone interact. energy: -0.036 local terms energy: -164.268623 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -544.408236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.408236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.633009 (E_RNA) where: Base-Base interactions energy: -377.828 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.002 local terms energy: -166.802847 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -47.110 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: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -527.197379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.197379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.541113 (E_RNA) where: Base-Base interactions energy: -378.961 where: short stacking energy: -148.048 Base-Backbone interact. energy: -0.006 local terms energy: -148.574649 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -46.975 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: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -516.336559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.336559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.740021 (E_RNA) where: Base-Base interactions energy: -376.235 where: short stacking energy: -153.022 Base-Backbone interact. energy: -0.018 local terms energy: -140.487438 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -49.012 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: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -486.357754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.357754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.894206 (E_RNA) where: Base-Base interactions energy: -346.415 where: short stacking energy: -131.044 Base-Backbone interact. energy: 0.456 local terms energy: -141.461051 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -455.015988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.015988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.880670 (E_RNA) where: Base-Base interactions energy: -328.556 where: short stacking energy: -118.851 Base-Backbone interact. energy: -1.588 local terms energy: -125.736831 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -32.938 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: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -429.881715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.881715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.528199 (E_RNA) where: Base-Base interactions energy: -307.325 where: short stacking energy: -117.254 Base-Backbone interact. energy: 3.337 local terms energy: -128.539986 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -430.336112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.336112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.628930 (E_RNA) where: Base-Base interactions energy: -324.000 where: short stacking energy: -122.799 Base-Backbone interact. energy: -0.196 local terms energy: -108.433603 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -331.284352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.284352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.348309 (E_RNA) where: Base-Base interactions energy: -250.282 where: short stacking energy: -72.898 Base-Backbone interact. energy: 4.251 local terms energy: -92.629194 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -12.745 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -547.081348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.081348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.479454 (E_RNA) where: Base-Base interactions energy: -389.548 where: short stacking energy: -151.961 Base-Backbone interact. energy: -0.001 local terms energy: -158.224767 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -557.739410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.739410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.993112 (E_RNA) where: Base-Base interactions energy: -387.189 where: short stacking energy: -155.611 Base-Backbone interact. energy: -0.003 local terms energy: -170.801280 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -51.232 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: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -537.795920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.795920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.852786 (E_RNA) where: Base-Base interactions energy: -375.937 where: short stacking energy: -145.843 Base-Backbone interact. energy: -0.013 local terms energy: -161.903670 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -50.942 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: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -519.537166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.537166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.872180 (E_RNA) where: Base-Base interactions energy: -372.557 where: short stacking energy: -143.773 Base-Backbone interact. energy: 0.972 local terms energy: -148.287517 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -522.857377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.857377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.154584 (E_RNA) where: Base-Base interactions energy: -369.048 where: short stacking energy: -147.287 Base-Backbone interact. energy: -0.055 local terms energy: -154.051370 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -47.219 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: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -475.499811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.499811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.184006 (E_RNA) where: Base-Base interactions energy: -346.230 where: short stacking energy: -131.510 Base-Backbone interact. energy: 3.992 local terms energy: -133.945960 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -437.738997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.738997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.150857 (E_RNA) where: Base-Base interactions energy: -312.213 where: short stacking energy: -116.659 Base-Backbone interact. energy: -0.326 local terms energy: -128.611600 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 3.412 (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: 258 Temperature: 1.250000 Total energy: -448.576702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.576702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.239272 (E_RNA) where: Base-Base interactions energy: -318.964 where: short stacking energy: -113.852 Base-Backbone interact. energy: -0.319 local terms energy: -130.955814 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: 1.663 (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: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -353.057288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.057288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.678386 (E_RNA) where: Base-Base interactions energy: -256.065 where: short stacking energy: -91.996 Base-Backbone interact. energy: 2.811 local terms energy: -107.721478 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 7.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -385.850757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.850757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.398844 (E_RNA) where: Base-Base interactions energy: -289.751 where: short stacking energy: -105.487 Base-Backbone interact. energy: -1.402 local terms energy: -97.246372 where: bonds (distance) C4'-P energy: -8.138 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -30.276 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: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -549.174460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.174460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.240887 (E_RNA) where: Base-Base interactions energy: -387.880 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.042 local terms energy: -161.318531 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -51.747 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: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -540.970678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.970678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.534366 (E_RNA) where: Base-Base interactions energy: -374.238 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.464 local terms energy: -166.832262 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -48.795 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: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -537.109552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.109552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.250260 (E_RNA) where: Base-Base interactions energy: -380.353 where: short stacking energy: -149.289 Base-Backbone interact. energy: 0.108 local terms energy: -157.005152 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -48.756 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: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -518.663146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.663146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.979242 (E_RNA) where: Base-Base interactions energy: -356.377 where: short stacking energy: -141.378 Base-Backbone interact. energy: -0.580 local terms energy: -162.021349 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -43.124 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: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -518.006107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.006107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.337172 (E_RNA) where: Base-Base interactions energy: -373.613 where: short stacking energy: -141.022 Base-Backbone interact. energy: -0.128 local terms energy: -144.596392 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -44.851 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: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -460.855304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.855304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.297245 (E_RNA) where: Base-Base interactions energy: -331.384 where: short stacking energy: -122.234 Base-Backbone interact. energy: 0.957 local terms energy: -137.870629 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -468.933913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.933913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.697276 (E_RNA) where: Base-Base interactions energy: -343.915 where: short stacking energy: -129.087 Base-Backbone interact. energy: -0.634 local terms energy: -126.148190 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -35.153 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: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -452.474822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.474822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.317656 (E_RNA) where: Base-Base interactions energy: -328.262 where: short stacking energy: -122.154 Base-Backbone interact. energy: -0.368 local terms energy: -124.688024 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -360.815548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.815548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.894062 (E_RNA) where: Base-Base interactions energy: -259.134 where: short stacking energy: -81.142 Base-Backbone interact. energy: 4.349 local terms energy: -112.108786 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -381.345242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.345242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.738286 (E_RNA) where: Base-Base interactions energy: -286.489 where: short stacking energy: -103.257 Base-Backbone interact. energy: 7.440 local terms energy: -109.950664 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -547.265413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.265413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.623772 (E_RNA) where: Base-Base interactions energy: -382.917 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.002 local terms energy: -164.704391 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -50.795 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: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -545.157549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.157549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.606403 (E_RNA) where: Base-Base interactions energy: -378.259 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.000 local terms energy: -167.514901 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -530.282503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.282503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.405860 (E_RNA) where: Base-Base interactions energy: -380.042 where: short stacking energy: -148.559 Base-Backbone interact. energy: -0.003 local terms energy: -150.360111 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -46.984 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: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -528.968826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.968826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.220732 (E_RNA) where: Base-Base interactions energy: -382.483 where: short stacking energy: -149.654 Base-Backbone interact. energy: -0.077 local terms energy: -146.661137 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -49.506 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: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -519.895632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.895632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.316930 (E_RNA) where: Base-Base interactions energy: -371.088 where: short stacking energy: -147.208 Base-Backbone interact. energy: -0.001 local terms energy: -149.228016 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -47.315 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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -468.323464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.323464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.413003 (E_RNA) where: Base-Base interactions energy: -339.596 where: short stacking energy: -135.171 Base-Backbone interact. energy: 0.569 local terms energy: -132.385982 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -452.703034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.703034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.332114 (E_RNA) where: Base-Base interactions energy: -325.575 where: short stacking energy: -115.000 Base-Backbone interact. energy: -0.216 local terms energy: -127.540350 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -439.840307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.840307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.442200 (E_RNA) where: Base-Base interactions energy: -312.348 where: short stacking energy: -123.544 Base-Backbone interact. energy: -0.355 local terms energy: -130.739364 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -397.305519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.305519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.061063 (E_RNA) where: Base-Base interactions energy: -286.261 where: short stacking energy: -103.535 Base-Backbone interact. energy: -1.301 local terms energy: -115.013773 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -28.495 Dist. restrs. and SS energy: 4.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -336.124882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.124882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.113231 (E_RNA) where: Base-Base interactions energy: -246.011 where: short stacking energy: -76.827 Base-Backbone interact. energy: 0.018 local terms energy: -99.072286 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 7.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -540.918850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.918850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.148517 (E_RNA) where: Base-Base interactions energy: -382.843 where: short stacking energy: -147.541 Base-Backbone interact. energy: -0.002 local terms energy: -158.302705 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -47.654 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: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -543.892014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.892014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.289712 (E_RNA) where: Base-Base interactions energy: -375.253 where: short stacking energy: -156.315 Base-Backbone interact. energy: -0.050 local terms energy: -168.986992 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -537.355127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.355127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.429008 (E_RNA) where: Base-Base interactions energy: -387.264 where: short stacking energy: -150.980 Base-Backbone interact. energy: -0.021 local terms energy: -150.143976 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -48.860 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: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -537.342120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.342120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.541625 (E_RNA) where: Base-Base interactions energy: -386.872 where: short stacking energy: -149.469 Base-Backbone interact. energy: -0.002 local terms energy: -150.668155 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -48.729 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: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -523.781765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.781765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.382336 (E_RNA) where: Base-Base interactions energy: -367.385 where: short stacking energy: -147.442 Base-Backbone interact. energy: -0.002 local terms energy: -156.994949 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -48.688 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: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -476.100645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.100645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.037610 (E_RNA) where: Base-Base interactions energy: -347.841 where: short stacking energy: -128.186 Base-Backbone interact. energy: 3.241 local terms energy: -134.437338 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -39.438 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: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -463.117342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.117342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.517611 (E_RNA) where: Base-Base interactions energy: -344.238 where: short stacking energy: -124.226 Base-Backbone interact. energy: 1.997 local terms energy: -121.276525 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -39.821 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: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -409.641785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.641785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.983354 (E_RNA) where: Base-Base interactions energy: -299.389 where: short stacking energy: -103.587 Base-Backbone interact. energy: -0.515 local terms energy: -114.630924 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -410.875710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.875710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.840446 (E_RNA) where: Base-Base interactions energy: -301.388 where: short stacking energy: -113.033 Base-Backbone interact. energy: 0.960 local terms energy: -117.411880 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -337.459603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.459603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.142414 (E_RNA) where: Base-Base interactions energy: -232.658 where: short stacking energy: -84.050 Base-Backbone interact. energy: -1.005 local terms energy: -117.452468 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 12.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -544.809297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.809297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.067347 (E_RNA) where: Base-Base interactions energy: -384.840 where: short stacking energy: -151.400 Base-Backbone interact. energy: -0.001 local terms energy: -160.226061 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -49.526 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: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -538.123196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.123196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.292930 (E_RNA) where: Base-Base interactions energy: -376.427 where: short stacking energy: -146.217 Base-Backbone interact. energy: -0.043 local terms energy: -161.823110 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -47.331 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: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -542.163145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.163145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.375514 (E_RNA) where: Base-Base interactions energy: -378.393 where: short stacking energy: -150.305 Base-Backbone interact. energy: -0.008 local terms energy: -163.974169 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -47.762 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: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -521.370831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.370831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.465362 (E_RNA) where: Base-Base interactions energy: -371.957 where: short stacking energy: -137.681 Base-Backbone interact. energy: -0.002 local terms energy: -149.506789 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -46.986 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: 262 Temperature: 1.100000 Total energy: -518.417004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.417004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.513944 (E_RNA) where: Base-Base interactions energy: -370.765 where: short stacking energy: -146.483 Base-Backbone interact. energy: -0.003 local terms energy: -147.746211 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -45.449 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: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -481.263232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.263232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.748265 (E_RNA) where: Base-Base interactions energy: -352.526 where: short stacking energy: -128.171 Base-Backbone interact. energy: -0.829 local terms energy: -128.392994 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -37.791 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: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -456.021274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.021274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.248354 (E_RNA) where: Base-Base interactions energy: -315.762 where: short stacking energy: -121.200 Base-Backbone interact. energy: 1.636 local terms energy: -144.786942 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -418.714478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.714478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.906938 (E_RNA) where: Base-Base interactions energy: -297.318 where: short stacking energy: -110.707 Base-Backbone interact. energy: -0.201 local terms energy: -127.046514 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -405.439718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.439718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.277188 (E_RNA) where: Base-Base interactions energy: -278.147 where: short stacking energy: -108.829 Base-Backbone interact. energy: -0.532 local terms energy: -131.598931 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -32.841 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: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -338.854842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.854842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.033898 (E_RNA) where: Base-Base interactions energy: -239.731 where: short stacking energy: -86.821 Base-Backbone interact. energy: 0.627 local terms energy: -110.930254 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 11.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -551.595197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.595197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.793687 (E_RNA) where: Base-Base interactions energy: -381.216 where: short stacking energy: -153.188 Base-Backbone interact. energy: -0.634 local terms energy: -169.943391 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -50.298 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: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -540.536041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.536041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.567990 (E_RNA) where: Base-Base interactions energy: -386.423 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.124 local terms energy: -154.020918 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -534.202665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.202665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.412147 (E_RNA) where: Base-Base interactions energy: -377.896 where: short stacking energy: -144.995 Base-Backbone interact. energy: -0.084 local terms energy: -156.432420 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -46.149 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: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -524.476250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.476250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.755915 (E_RNA) where: Base-Base interactions energy: -374.197 where: short stacking energy: -145.436 Base-Backbone interact. energy: -0.122 local terms energy: -150.436580 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -523.434990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.434990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.645530 (E_RNA) where: Base-Base interactions energy: -371.569 where: short stacking energy: -144.934 Base-Backbone interact. energy: -0.105 local terms energy: -152.274255 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -473.126562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.126562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.631910 (E_RNA) where: Base-Base interactions energy: -333.836 where: short stacking energy: -123.645 Base-Backbone interact. energy: -0.776 local terms energy: -139.019831 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -37.442 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: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -471.491825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.491825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.362576 (E_RNA) where: Base-Base interactions energy: -339.885 where: short stacking energy: -127.585 Base-Backbone interact. energy: 3.429 local terms energy: -136.786119 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -424.198976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.198976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.787755 (E_RNA) where: Base-Base interactions energy: -312.987 where: short stacking energy: -114.985 Base-Backbone interact. energy: 2.260 local terms energy: -117.060640 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -405.701252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.701252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.223720 (E_RNA) where: Base-Base interactions energy: -293.877 where: short stacking energy: -101.465 Base-Backbone interact. energy: -0.058 local terms energy: -115.288714 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 3.522 (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: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -324.591139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.591139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.241544 (E_RNA) where: Base-Base interactions energy: -243.418 where: short stacking energy: -92.691 Base-Backbone interact. energy: 1.330 local terms energy: -103.323825 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: 19.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -543.905569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.905569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.973150 (E_RNA) where: Base-Base interactions energy: -384.121 where: short stacking energy: -144.935 Base-Backbone interact. energy: -0.017 local terms energy: -159.835400 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -48.477 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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -549.945648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.945648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.350312 (E_RNA) where: Base-Base interactions energy: -387.067 where: short stacking energy: -151.947 Base-Backbone interact. energy: -0.001 local terms energy: -163.282251 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -50.098 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: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -543.955232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.955232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.094148 (E_RNA) where: Base-Base interactions energy: -386.182 where: short stacking energy: -154.246 Base-Backbone interact. energy: -0.015 local terms energy: -157.897219 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -49.862 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: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -528.692784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.692784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.953429 (E_RNA) where: Base-Base interactions energy: -372.824 where: short stacking energy: -143.394 Base-Backbone interact. energy: -0.002 local terms energy: -156.127683 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -47.483 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: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -522.367023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.367023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.584859 (E_RNA) where: Base-Base interactions energy: -366.638 where: short stacking energy: -136.704 Base-Backbone interact. energy: -0.020 local terms energy: -156.221183 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -473.359471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.359471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.836609 (E_RNA) where: Base-Base interactions energy: -344.368 where: short stacking energy: -125.038 Base-Backbone interact. energy: 1.087 local terms energy: -130.555880 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -451.246797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.246797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.065600 (E_RNA) where: Base-Base interactions energy: -336.647 where: short stacking energy: -117.892 Base-Backbone interact. energy: -1.400 local terms energy: -116.018472 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -431.000084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.000084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.593467 (E_RNA) where: Base-Base interactions energy: -304.131 where: short stacking energy: -109.883 Base-Backbone interact. energy: 4.125 local terms energy: -132.587591 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -339.770017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.770017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.349330 (E_RNA) where: Base-Base interactions energy: -232.063 where: short stacking energy: -88.269 Base-Backbone interact. energy: 1.162 local terms energy: -116.449009 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -21.684 Dist. restrs. and SS energy: 7.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -369.227805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.227805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.360567 (E_RNA) where: Base-Base interactions energy: -265.533 where: short stacking energy: -84.511 Base-Backbone interact. energy: -0.481 local terms energy: -108.346052 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -25.729 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -543.946103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.946103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.121416 (E_RNA) where: Base-Base interactions energy: -385.513 where: short stacking energy: -149.719 Base-Backbone interact. energy: -0.216 local terms energy: -158.392239 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -46.642 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: 265 Temperature: 0.950000 Total energy: -554.242546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.242546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.464454 (E_RNA) where: Base-Base interactions energy: -385.770 where: short stacking energy: -152.805 Base-Backbone interact. energy: -0.218 local terms energy: -168.476079 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -49.540 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: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -534.630082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.630082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.974607 (E_RNA) where: Base-Base interactions energy: -376.037 where: short stacking energy: -153.465 Base-Backbone interact. energy: -0.137 local terms energy: -158.800283 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -524.718109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.718109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.022696 (E_RNA) where: Base-Base interactions energy: -376.206 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.054 local terms energy: -148.762065 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -518.860671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.860671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.568004 (E_RNA) where: Base-Base interactions energy: -369.063 where: short stacking energy: -146.181 Base-Backbone interact. energy: -0.005 local terms energy: -150.499963 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -50.259 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: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -481.802816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.802816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.477380 (E_RNA) where: Base-Base interactions energy: -340.782 where: short stacking energy: -121.698 Base-Backbone interact. energy: -1.622 local terms energy: -140.073482 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -470.198357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.198357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.388909 (E_RNA) where: Base-Base interactions energy: -335.541 where: short stacking energy: -125.669 Base-Backbone interact. energy: -1.133 local terms energy: -136.479752 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -419.941943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.941943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.487371 (E_RNA) where: Base-Base interactions energy: -320.227 where: short stacking energy: -117.982 Base-Backbone interact. energy: -1.112 local terms energy: -103.148390 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -29.691 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -333.573095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.573095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.354136 (E_RNA) where: Base-Base interactions energy: -240.280 where: short stacking energy: -92.941 Base-Backbone interact. energy: 3.748 local terms energy: -107.822363 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 10.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -389.248367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.248367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.316874 (E_RNA) where: Base-Base interactions energy: -274.461 where: short stacking energy: -105.659 Base-Backbone interact. energy: -0.312 local terms energy: -118.543474 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 4.069 (S_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: 266 Temperature: 0.900000 Total energy: -560.709981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.709981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.991244 (E_RNA) where: Base-Base interactions energy: -397.558 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.003 local terms energy: -163.430045 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -48.166 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: 266 Temperature: 0.950000 Total energy: -539.109893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.109893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.520232 (E_RNA) where: Base-Base interactions energy: -384.763 where: short stacking energy: -151.696 Base-Backbone interact. energy: -0.187 local terms energy: -154.570136 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -48.728 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: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -528.807207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.807207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.475070 (E_RNA) where: Base-Base interactions energy: -370.477 where: short stacking energy: -137.453 Base-Backbone interact. energy: -0.007 local terms energy: -158.992044 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -45.329 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: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -527.925536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.925536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.771033 (E_RNA) where: Base-Base interactions energy: -372.642 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.214 local terms energy: -155.915392 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -46.645 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: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -524.769219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.769219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.866221 (E_RNA) where: Base-Base interactions energy: -360.962 where: short stacking energy: -151.402 Base-Backbone interact. energy: -0.007 local terms energy: -164.897795 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 1.097 (S_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: 266 Temperature: 1.150000 Total energy: -465.808075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.808075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.822009 (E_RNA) where: Base-Base interactions energy: -344.610 where: short stacking energy: -129.886 Base-Backbone interact. energy: -0.527 local terms energy: -121.685334 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -33.578 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: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -423.320439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.320439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.487244 (E_RNA) where: Base-Base interactions energy: -305.514 where: short stacking energy: -108.302 Base-Backbone interact. energy: 1.598 local terms energy: -122.570575 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -464.713487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.713487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.759185 (E_RNA) where: Base-Base interactions energy: -326.623 where: short stacking energy: -128.272 Base-Backbone interact. energy: -1.232 local terms energy: -140.491482 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -417.392986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.392986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.704989 (E_RNA) where: Base-Base interactions energy: -295.277 where: short stacking energy: -102.238 Base-Backbone interact. energy: -1.189 local terms energy: -130.238582 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 9.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -328.746430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.746430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.066333 (E_RNA) where: Base-Base interactions energy: -234.025 where: short stacking energy: -88.869 Base-Backbone interact. energy: -1.436 local terms energy: -104.605664 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -21.243 Dist. restrs. and SS energy: 11.320 (S_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: 267 Temperature: 0.900000 Total energy: -549.505141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.505141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.698342 (E_RNA) where: Base-Base interactions energy: -378.532 where: short stacking energy: -146.337 Base-Backbone interact. energy: -0.002 local terms energy: -171.164102 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -535.997247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.997247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.150002 (E_RNA) where: Base-Base interactions energy: -379.718 where: short stacking energy: -150.516 Base-Backbone interact. energy: -0.023 local terms energy: -156.409347 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -543.615092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.615092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.208723 (E_RNA) where: Base-Base interactions energy: -380.211 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.000 local terms energy: -163.997092 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -48.007 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: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -525.497212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.497212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.775751 (E_RNA) where: Base-Base interactions energy: -366.646 where: short stacking energy: -144.233 Base-Backbone interact. energy: -0.004 local terms energy: -159.125803 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -48.185 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: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -507.651853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.651853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.876758 (E_RNA) where: Base-Base interactions energy: -367.329 where: short stacking energy: -141.878 Base-Backbone interact. energy: -0.016 local terms energy: -140.531666 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -44.127 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: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -479.608830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.608830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.922750 (E_RNA) where: Base-Base interactions energy: -340.223 where: short stacking energy: -122.118 Base-Backbone interact. energy: -0.100 local terms energy: -140.668783 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -419.810394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.810394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.743154 (E_RNA) where: Base-Base interactions energy: -309.948 where: short stacking energy: -105.998 Base-Backbone interact. energy: 0.135 local terms energy: -112.930329 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -30.924 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: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -422.880831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.880831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.556905 (E_RNA) where: Base-Base interactions energy: -303.742 where: short stacking energy: -108.878 Base-Backbone interact. energy: -0.743 local terms energy: -122.071406 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -412.169086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.169086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.797859 (E_RNA) where: Base-Base interactions energy: -294.687 where: short stacking energy: -107.314 Base-Backbone interact. energy: -0.333 local terms energy: -120.778706 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -29.989 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -332.845952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.845952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.135056 (E_RNA) where: Base-Base interactions energy: -252.130 where: short stacking energy: -77.869 Base-Backbone interact. energy: 0.176 local terms energy: -89.241666 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -2.442 tors. eta vs tors. theta energy: -15.973 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -543.716577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.716577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.187808 (E_RNA) where: Base-Base interactions energy: -383.296 where: short stacking energy: -147.745 Base-Backbone interact. energy: -0.001 local terms energy: -160.891254 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -542.483691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.483691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.581866 (E_RNA) where: Base-Base interactions energy: -379.436 where: short stacking energy: -149.215 Base-Backbone interact. energy: -0.062 local terms energy: -163.084090 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -541.450104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.450104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.538978 (E_RNA) where: Base-Base interactions energy: -384.088 where: short stacking energy: -155.281 Base-Backbone interact. energy: -0.010 local terms energy: -157.440897 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -52.091 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: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -523.380801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.380801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.810703 (E_RNA) where: Base-Base interactions energy: -377.010 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.002 local terms energy: -146.798204 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -46.408 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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -510.251933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.251933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.970873 (E_RNA) where: Base-Base interactions energy: -370.048 where: short stacking energy: -139.151 Base-Backbone interact. energy: -0.003 local terms energy: -141.117267 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -457.541358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.541358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.930638 (E_RNA) where: Base-Base interactions energy: -325.736 where: short stacking energy: -124.580 Base-Backbone interact. energy: -0.596 local terms energy: -134.181078 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -436.349491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.349491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.891997 (E_RNA) where: Base-Base interactions energy: -305.886 where: short stacking energy: -122.610 Base-Backbone interact. energy: -0.851 local terms energy: -135.155229 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -32.012 Dist. restrs. and SS energy: 5.543 (S_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: 268 Temperature: 1.250000 Total energy: -419.130959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.130959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.589161 (E_RNA) where: Base-Base interactions energy: -294.219 where: short stacking energy: -111.058 Base-Backbone interact. energy: -1.842 local terms energy: -126.527640 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -394.294334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.294334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.647448 (E_RNA) where: Base-Base interactions energy: -285.720 where: short stacking energy: -106.003 Base-Backbone interact. energy: -0.922 local terms energy: -113.005852 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -337.582446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.582446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.106308 (E_RNA) where: Base-Base interactions energy: -249.704 where: short stacking energy: -95.611 Base-Backbone interact. energy: 1.016 local terms energy: -98.417915 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -3.884 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 9.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -542.520162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.520162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.607232 (E_RNA) where: Base-Base interactions energy: -381.293 where: short stacking energy: -147.858 Base-Backbone interact. energy: -0.248 local terms energy: -161.066260 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -49.024 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: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -545.212388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.212388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.275733 (E_RNA) where: Base-Base interactions energy: -386.165 where: short stacking energy: -149.526 Base-Backbone interact. energy: -0.786 local terms energy: -158.324726 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -519.418310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.418310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.726516 (E_RNA) where: Base-Base interactions energy: -373.040 where: short stacking energy: -147.066 Base-Backbone interact. energy: -0.660 local terms energy: -146.025972 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -43.903 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: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -517.743027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.743027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.421869 (E_RNA) where: Base-Base interactions energy: -377.570 where: short stacking energy: -146.504 Base-Backbone interact. energy: -0.045 local terms energy: -141.522107 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -512.504977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.504977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.710994 (E_RNA) where: Base-Base interactions energy: -375.369 where: short stacking energy: -150.848 Base-Backbone interact. energy: -0.003 local terms energy: -137.339950 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -47.844 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: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -467.040445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.040445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.670194 (E_RNA) where: Base-Base interactions energy: -347.582 where: short stacking energy: -125.353 Base-Backbone interact. energy: -0.244 local terms energy: -119.844352 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -35.318 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: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -442.777583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.777583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.387372 (E_RNA) where: Base-Base interactions energy: -324.417 where: short stacking energy: -114.424 Base-Backbone interact. energy: -0.677 local terms energy: -120.293393 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -406.976507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.976507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.169300 (E_RNA) where: Base-Base interactions energy: -305.232 where: short stacking energy: -115.714 Base-Backbone interact. energy: 0.792 local terms energy: -112.729293 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -27.133 Dist. restrs. and SS energy: 10.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -427.459875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.459875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.756097 (E_RNA) where: Base-Base interactions energy: -307.094 where: short stacking energy: -114.606 Base-Backbone interact. energy: -0.792 local terms energy: -123.870079 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -322.078147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.078147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.514649 (E_RNA) where: Base-Base interactions energy: -221.260 where: short stacking energy: -72.360 Base-Backbone interact. energy: -1.800 local terms energy: -104.455025 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -553.640440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.640440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.777318 (E_RNA) where: Base-Base interactions energy: -386.824 where: short stacking energy: -156.185 Base-Backbone interact. energy: -0.045 local terms energy: -166.908845 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -48.849 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: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -536.054991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.054991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.480649 (E_RNA) where: Base-Base interactions energy: -376.977 where: short stacking energy: -145.652 Base-Backbone interact. energy: -0.099 local terms energy: -159.404105 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -46.063 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: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -535.097644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.097644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.453264 (E_RNA) where: Base-Base interactions energy: -380.920 where: short stacking energy: -141.927 Base-Backbone interact. energy: -0.003 local terms energy: -154.529895 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -46.908 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: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -509.231898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.231898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.982704 (E_RNA) where: Base-Base interactions energy: -360.054 where: short stacking energy: -137.219 Base-Backbone interact. energy: -0.009 local terms energy: -149.919657 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -44.557 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: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -516.106323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.106323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.379156 (E_RNA) where: Base-Base interactions energy: -367.686 where: short stacking energy: -143.312 Base-Backbone interact. energy: -0.001 local terms energy: -148.691829 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -47.446 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: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -469.962290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.962290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.738442 (E_RNA) where: Base-Base interactions energy: -342.239 where: short stacking energy: -117.649 Base-Backbone interact. energy: -0.169 local terms energy: -128.331186 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -32.467 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: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -410.142528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.142528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.925865 (E_RNA) where: Base-Base interactions energy: -291.498 where: short stacking energy: -108.364 Base-Backbone interact. energy: 0.171 local terms energy: -124.598881 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -31.217 Dist. restrs. and SS energy: 5.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -418.076310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.076310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.551095 (E_RNA) where: Base-Base interactions energy: -294.625 where: short stacking energy: -106.453 Base-Backbone interact. energy: -0.152 local terms energy: -127.774461 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 4.475 (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: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -437.999827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.999827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.118341 (E_RNA) where: Base-Base interactions energy: -317.867 where: short stacking energy: -122.867 Base-Backbone interact. energy: -0.336 local terms energy: -120.915359 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -328.591044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.591044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.467391 (E_RNA) where: Base-Base interactions energy: -234.541 where: short stacking energy: -89.685 Base-Backbone interact. energy: -0.921 local terms energy: -104.005584 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 10.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -555.955748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.955748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.096944 (E_RNA) where: Base-Base interactions energy: -391.165 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.117 local terms energy: -164.815301 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -533.714834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.714834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.959660 (E_RNA) where: Base-Base interactions energy: -367.358 where: short stacking energy: -142.199 Base-Backbone interact. energy: -0.293 local terms energy: -166.308623 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -47.162 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: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -542.263778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.263778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.504734 (E_RNA) where: Base-Base interactions energy: -390.280 where: short stacking energy: -152.237 Base-Backbone interact. energy: -0.020 local terms energy: -152.204660 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -521.504464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.504464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.577695 (E_RNA) where: Base-Base interactions energy: -380.334 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.074 local terms energy: -141.170212 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -45.548 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: 271 Temperature: 1.100000 Total energy: -533.082022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.082022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.286367 (E_RNA) where: Base-Base interactions energy: -371.608 where: short stacking energy: -139.861 Base-Backbone interact. energy: -0.238 local terms energy: -161.440017 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -480.727531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.727531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.835878 (E_RNA) where: Base-Base interactions energy: -351.016 where: short stacking energy: -126.248 Base-Backbone interact. energy: 6.967 local terms energy: -137.786686 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -417.133878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.133878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.407866 (E_RNA) where: Base-Base interactions energy: -310.113 where: short stacking energy: -114.638 Base-Backbone interact. energy: 2.849 local terms energy: -114.143593 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 4.274 (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: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -433.762075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.762075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.044433 (E_RNA) where: Base-Base interactions energy: -313.175 where: short stacking energy: -108.045 Base-Backbone interact. energy: -0.600 local terms energy: -121.269753 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -32.437 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -411.022300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.022300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.847152 (E_RNA) where: Base-Base interactions energy: -304.612 where: short stacking energy: -115.825 Base-Backbone interact. energy: 0.078 local terms energy: -110.312587 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -27.672 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -338.203760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.203760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.992539 (E_RNA) where: Base-Base interactions energy: -251.405 where: short stacking energy: -81.187 Base-Backbone interact. energy: -1.451 local terms energy: -104.136237 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 18.789 (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: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -555.959181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.959181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.269048 (E_RNA) where: Base-Base interactions energy: -394.794 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.001 local terms energy: -161.473926 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -49.151 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: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -535.228574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.228574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.380969 (E_RNA) where: Base-Base interactions energy: -394.188 where: short stacking energy: -155.935 Base-Backbone interact. energy: -0.015 local terms energy: -141.177923 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -47.501 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: 272 Temperature: 1.000000 Total energy: -535.482714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.482714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.837550 (E_RNA) where: Base-Base interactions energy: -375.835 where: short stacking energy: -146.250 Base-Backbone interact. energy: -0.014 local terms energy: -160.139465 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -499.260663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.260663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.062276 (E_RNA) where: Base-Base interactions energy: -357.931 where: short stacking energy: -138.529 Base-Backbone interact. energy: 0.052 local terms energy: -142.183301 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -41.925 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: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -519.872877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.872877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.211441 (E_RNA) where: Base-Base interactions energy: -362.878 where: short stacking energy: -147.661 Base-Backbone interact. energy: -0.123 local terms energy: -157.210173 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -483.318897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.318897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.905514 (E_RNA) where: Base-Base interactions energy: -344.541 where: short stacking energy: -124.799 Base-Backbone interact. energy: 3.072 local terms energy: -142.436531 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -37.325 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: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -435.385838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.385838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.584932 (E_RNA) where: Base-Base interactions energy: -318.304 where: short stacking energy: -111.898 Base-Backbone interact. energy: 3.352 local terms energy: -124.632732 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -410.167487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.167487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.663144 (E_RNA) where: Base-Base interactions energy: -286.139 where: short stacking energy: -98.775 Base-Backbone interact. energy: -1.059 local terms energy: -126.465619 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -400.886960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.886960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.018538 (E_RNA) where: Base-Base interactions energy: -296.531 where: short stacking energy: -110.122 Base-Backbone interact. energy: 7.708 local terms energy: -118.195195 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -328.499994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.499994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.337063 (E_RNA) where: Base-Base interactions energy: -247.965 where: short stacking energy: -93.269 Base-Backbone interact. energy: -0.781 local terms energy: -94.341577 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 13.837 (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: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -545.652626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.652626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.220033 (E_RNA) where: Base-Base interactions energy: -384.412 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.019 local terms energy: -161.789291 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -49.560 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: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -537.580088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.580088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.645987 (E_RNA) where: Base-Base interactions energy: -377.670 where: short stacking energy: -147.289 Base-Backbone interact. energy: -0.001 local terms energy: -159.975428 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -50.112 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: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -531.112650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.112650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.757393 (E_RNA) where: Base-Base interactions energy: -369.894 where: short stacking energy: -148.924 Base-Backbone interact. energy: -0.058 local terms energy: -161.806050 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -530.485532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.485532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.800335 (E_RNA) where: Base-Base interactions energy: -370.072 where: short stacking energy: -151.084 Base-Backbone interact. energy: -0.028 local terms energy: -160.699987 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -47.954 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: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -507.572236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.572236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.041607 (E_RNA) where: Base-Base interactions energy: -371.666 where: short stacking energy: -146.002 Base-Backbone interact. energy: -0.034 local terms energy: -136.772000 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -461.594001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.594001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.693672 (E_RNA) where: Base-Base interactions energy: -330.682 where: short stacking energy: -121.833 Base-Backbone interact. energy: -0.208 local terms energy: -132.803548 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -33.023 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -468.685648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.685648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.663479 (E_RNA) where: Base-Base interactions energy: -333.607 where: short stacking energy: -127.424 Base-Backbone interact. energy: -1.164 local terms energy: -134.891663 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -410.523955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.523955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.662006 (E_RNA) where: Base-Base interactions energy: -290.329 where: short stacking energy: -108.778 Base-Backbone interact. energy: -1.606 local terms energy: -124.727418 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -421.900957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.900957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.601196 (E_RNA) where: Base-Base interactions energy: -308.179 where: short stacking energy: -115.093 Base-Backbone interact. energy: -0.815 local terms energy: -115.607183 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -308.281878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.281878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.130288 (E_RNA) where: Base-Base interactions energy: -215.058 where: short stacking energy: -69.324 Base-Backbone interact. energy: 1.181 local terms energy: -111.252663 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -15.319 Dist. restrs. and SS energy: 16.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -555.006945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.006945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.251698 (E_RNA) where: Base-Base interactions energy: -393.601 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.002 local terms energy: -161.649200 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -541.516640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.516640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.973503 (E_RNA) where: Base-Base interactions energy: -387.286 where: short stacking energy: -154.256 Base-Backbone interact. energy: -0.479 local terms energy: -154.208848 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -46.878 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: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -535.994038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.994038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.333046 (E_RNA) where: Base-Base interactions energy: -382.879 where: short stacking energy: -154.197 Base-Backbone interact. energy: -0.042 local terms energy: -153.412090 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -523.206202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.206202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.783360 (E_RNA) where: Base-Base interactions energy: -368.726 where: short stacking energy: -140.517 Base-Backbone interact. energy: -0.001 local terms energy: -155.056807 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -465.926603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.926603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.275474 (E_RNA) where: Base-Base interactions energy: -334.578 where: short stacking energy: -121.116 Base-Backbone interact. energy: -0.781 local terms energy: -130.917104 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -506.217693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.217693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.800343 (E_RNA) where: Base-Base interactions energy: -362.083 where: short stacking energy: -137.314 Base-Backbone interact. energy: -0.014 local terms energy: -144.703575 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -455.507901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.507901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.556349 (E_RNA) where: Base-Base interactions energy: -328.365 where: short stacking energy: -118.459 Base-Backbone interact. energy: -0.213 local terms energy: -128.977854 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -431.708920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.708920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.620966 (E_RNA) where: Base-Base interactions energy: -312.366 where: short stacking energy: -118.038 Base-Backbone interact. energy: 0.534 local terms energy: -122.789046 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 2.912 (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: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -423.656553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.656553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.357696 (E_RNA) where: Base-Base interactions energy: -314.440 where: short stacking energy: -115.606 Base-Backbone interact. energy: 2.714 local terms energy: -115.631957 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -29.496 Dist. restrs. and SS energy: 3.701 (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: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -310.712184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.712184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.107885 (E_RNA) where: Base-Base interactions energy: -228.047 where: short stacking energy: -86.546 Base-Backbone interact. energy: -1.676 local terms energy: -98.109426 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 13.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.724 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -546.839699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.839699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.883388 (E_RNA) where: Base-Base interactions energy: -385.830 where: short stacking energy: -152.888 Base-Backbone interact. energy: -0.002 local terms energy: -161.051784 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -48.046 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: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -548.729614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.729614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.031362 (E_RNA) where: Base-Base interactions energy: -389.274 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.002 local terms energy: -159.756099 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -528.565917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.565917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.676630 (E_RNA) where: Base-Base interactions energy: -380.701 where: short stacking energy: -147.693 Base-Backbone interact. energy: -1.055 local terms energy: -146.920530 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -46.521 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: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -530.067141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.067141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.361053 (E_RNA) where: Base-Base interactions energy: -373.107 where: short stacking energy: -144.284 Base-Backbone interact. energy: 1.305 local terms energy: -158.558586 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -46.487 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: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -462.035820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.035820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.788893 (E_RNA) where: Base-Base interactions energy: -328.058 where: short stacking energy: -123.366 Base-Backbone interact. energy: -1.151 local terms energy: -134.580142 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -34.779 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: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -514.355422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.355422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.476167 (E_RNA) where: Base-Base interactions energy: -364.697 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.004 local terms energy: -149.775646 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -455.274218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.274218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.925371 (E_RNA) where: Base-Base interactions energy: -336.208 where: short stacking energy: -120.969 Base-Backbone interact. energy: 1.319 local terms energy: -121.036416 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -31.907 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: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -433.704272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.704272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.724317 (E_RNA) where: Base-Base interactions energy: -316.917 where: short stacking energy: -112.159 Base-Backbone interact. energy: 0.375 local terms energy: -120.182749 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 3.020 (S_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: 275 Temperature: 1.300000 Total energy: -427.646480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.646480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.492946 (E_RNA) where: Base-Base interactions energy: -328.423 where: short stacking energy: -113.593 Base-Backbone interact. energy: -0.812 local terms energy: -99.257678 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -319.787783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.787783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.923653 (E_RNA) where: Base-Base interactions energy: -229.979 where: short stacking energy: -65.537 Base-Backbone interact. energy: -0.045 local terms energy: -104.961789 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -19.494 Dist. restrs. and SS energy: 14.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -549.972719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.972719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.148130 (E_RNA) where: Base-Base interactions energy: -388.180 where: short stacking energy: -152.717 Base-Backbone interact. energy: -0.003 local terms energy: -162.604849 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -540.698510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.698510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.156092 (E_RNA) where: Base-Base interactions energy: -377.294 where: short stacking energy: -147.541 Base-Backbone interact. energy: -0.005 local terms energy: -164.199513 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -536.422885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.422885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.112390 (E_RNA) where: Base-Base interactions energy: -364.875 where: short stacking energy: -148.082 Base-Backbone interact. energy: -0.687 local terms energy: -171.551255 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -49.278 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: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -530.251665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.251665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.778904 (E_RNA) where: Base-Base interactions energy: -367.974 where: short stacking energy: -149.371 Base-Backbone interact. energy: 0.307 local terms energy: -163.111941 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -49.824 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: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -513.883473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.883473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.437035 (E_RNA) where: Base-Base interactions energy: -366.738 where: short stacking energy: -147.763 Base-Backbone interact. energy: -0.498 local terms energy: -147.201054 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -45.852 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: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -447.358177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.358177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.440764 (E_RNA) where: Base-Base interactions energy: -325.831 where: short stacking energy: -125.958 Base-Backbone interact. energy: 0.423 local terms energy: -123.032716 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -464.297222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.297222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.126670 (E_RNA) where: Base-Base interactions energy: -315.263 where: short stacking energy: -124.239 Base-Backbone interact. energy: -0.575 local terms energy: -150.576400 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -408.354765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.354765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.448834 (E_RNA) where: Base-Base interactions energy: -293.864 where: short stacking energy: -112.566 Base-Backbone interact. energy: 1.620 local terms energy: -122.204349 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -410.852708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.852708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.452012 (E_RNA) where: Base-Base interactions energy: -299.611 where: short stacking energy: -112.183 Base-Backbone interact. energy: 2.107 local terms energy: -115.947954 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -343.188926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.188926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.264741 (E_RNA) where: Base-Base interactions energy: -250.338 where: short stacking energy: -89.380 Base-Backbone interact. energy: 4.675 local terms energy: -108.601642 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 11.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -555.565401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.565401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.822268 (E_RNA) where: Base-Base interactions energy: -385.723 where: short stacking energy: -153.809 Base-Backbone interact. energy: -0.008 local terms energy: -170.091178 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -47.435 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: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -534.054546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.054546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.323368 (E_RNA) where: Base-Base interactions energy: -375.099 where: short stacking energy: -149.579 Base-Backbone interact. energy: 0.740 local terms energy: -159.964553 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -535.398869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.398869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.855083 (E_RNA) where: Base-Base interactions energy: -380.214 where: short stacking energy: -146.870 Base-Backbone interact. energy: -0.001 local terms energy: -155.639434 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -48.877 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: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -532.261047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.261047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.777322 (E_RNA) where: Base-Base interactions energy: -376.356 where: short stacking energy: -142.358 Base-Backbone interact. energy: -0.002 local terms energy: -156.665584 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -525.659713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.659713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.971332 (E_RNA) where: Base-Base interactions energy: -383.529 where: short stacking energy: -150.950 Base-Backbone interact. energy: -0.042 local terms energy: -142.400870 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -453.995508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.995508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.247588 (E_RNA) where: Base-Base interactions energy: -327.775 where: short stacking energy: -125.550 Base-Backbone interact. energy: -0.506 local terms energy: -128.966078 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -454.697038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.697038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.353947 (E_RNA) where: Base-Base interactions energy: -322.610 where: short stacking energy: -126.228 Base-Backbone interact. energy: -1.319 local terms energy: -133.425379 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 2.657 (S_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: 277 Temperature: 1.250000 Total energy: -417.976601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.976601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.234272 (E_RNA) where: Base-Base interactions energy: -295.910 where: short stacking energy: -111.177 Base-Backbone interact. energy: 1.825 local terms energy: -125.149318 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 1.258 (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: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -415.186058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.186058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.168090 (E_RNA) where: Base-Base interactions energy: -305.332 where: short stacking energy: -117.823 Base-Backbone interact. energy: -1.115 local terms energy: -113.721036 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -31.427 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -356.294189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.294189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.200081 (E_RNA) where: Base-Base interactions energy: -253.996 where: short stacking energy: -87.793 Base-Backbone interact. energy: 0.484 local terms energy: -109.688392 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -27.565 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -555.289850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.289850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.670479 (E_RNA) where: Base-Base interactions energy: -386.575 where: short stacking energy: -153.028 Base-Backbone interact. energy: -0.072 local terms energy: -169.023810 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -540.814153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.814153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.012590 (E_RNA) where: Base-Base interactions energy: -377.891 where: short stacking energy: -150.107 Base-Backbone interact. energy: -0.149 local terms energy: -162.972728 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -48.359 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: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -536.712842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.712842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.141360 (E_RNA) where: Base-Base interactions energy: -379.747 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.018 local terms energy: -157.376445 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -49.848 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: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -529.656627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.656627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.860296 (E_RNA) where: Base-Base interactions energy: -377.091 where: short stacking energy: -149.044 Base-Backbone interact. energy: -0.094 local terms energy: -152.674842 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -48.405 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: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -513.697040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.697040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.027828 (E_RNA) where: Base-Base interactions energy: -365.068 where: short stacking energy: -141.346 Base-Backbone interact. energy: -0.006 local terms energy: -148.953719 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -41.606 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: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -453.895781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.895781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.457877 (E_RNA) where: Base-Base interactions energy: -331.071 where: short stacking energy: -121.932 Base-Backbone interact. energy: -0.213 local terms energy: -128.174343 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -459.676531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.676531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.709605 (E_RNA) where: Base-Base interactions energy: -328.486 where: short stacking energy: -127.940 Base-Backbone interact. energy: 1.271 local terms energy: -134.494792 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -427.058444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.058444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.622100 (E_RNA) where: Base-Base interactions energy: -307.313 where: short stacking energy: -117.622 Base-Backbone interact. energy: 1.003 local terms energy: -122.312554 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -353.490707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.490707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.926080 (E_RNA) where: Base-Base interactions energy: -258.555 where: short stacking energy: -106.532 Base-Backbone interact. energy: -0.645 local terms energy: -101.643917 where: bonds (distance) C4'-P energy: -6.462 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 6.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -415.061127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.061127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.761902 (E_RNA) where: Base-Base interactions energy: -303.370 where: short stacking energy: -108.892 Base-Backbone interact. energy: -0.483 local terms energy: -116.098449 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -30.995 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -548.627275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.627275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.832892 (E_RNA) where: Base-Base interactions energy: -385.587 where: short stacking energy: -147.237 Base-Backbone interact. energy: -0.165 local terms energy: -163.080421 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -45.294 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: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -532.840210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.840210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.027748 (E_RNA) where: Base-Base interactions energy: -374.093 where: short stacking energy: -140.368 Base-Backbone interact. energy: -0.050 local terms energy: -158.884755 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -48.738 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: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -541.445999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.445999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.640030 (E_RNA) where: Base-Base interactions energy: -395.666 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.001 local terms energy: -145.972825 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -48.282 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: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -525.146392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.146392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.438962 (E_RNA) where: Base-Base interactions energy: -376.123 where: short stacking energy: -146.726 Base-Backbone interact. energy: 0.173 local terms energy: -149.488510 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -44.042 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: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -519.885124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.885124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.255281 (E_RNA) where: Base-Base interactions energy: -369.365 where: short stacking energy: -142.252 Base-Backbone interact. energy: -0.294 local terms energy: -150.595598 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -48.341 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: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -467.061251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.061251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.769972 (E_RNA) where: Base-Base interactions energy: -331.464 where: short stacking energy: -121.151 Base-Backbone interact. energy: 0.976 local terms energy: -138.075660 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -450.728634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.728634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.249287 (E_RNA) where: Base-Base interactions energy: -327.735 where: short stacking energy: -121.049 Base-Backbone interact. energy: -0.571 local terms energy: -125.910219 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -423.697361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.697361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.382972 (E_RNA) where: Base-Base interactions energy: -309.105 where: short stacking energy: -112.380 Base-Backbone interact. energy: 2.982 local terms energy: -119.260627 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 1.686 (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: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -364.700097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.700097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.924405 (E_RNA) where: Base-Base interactions energy: -258.997 where: short stacking energy: -97.830 Base-Backbone interact. energy: 0.289 local terms energy: -113.216766 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 7.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -425.248250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.248250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.214414 (E_RNA) where: Base-Base interactions energy: -309.263 where: short stacking energy: -117.827 Base-Backbone interact. energy: -0.526 local terms energy: -118.425449 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -551.599865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.599865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.092170 (E_RNA) where: Base-Base interactions energy: -391.239 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.435 local terms energy: -160.418030 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -48.291 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: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -534.825111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.825111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.213318 (E_RNA) where: Base-Base interactions energy: -372.200 where: short stacking energy: -145.354 Base-Backbone interact. energy: -0.048 local terms energy: -162.964779 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -541.858668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.858668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.024949 (E_RNA) where: Base-Base interactions energy: -385.046 where: short stacking energy: -150.839 Base-Backbone interact. energy: -0.005 local terms energy: -156.973965 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.475 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: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -539.522765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.522765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.230005 (E_RNA) where: Base-Base interactions energy: -376.752 where: short stacking energy: -147.871 Base-Backbone interact. energy: 0.147 local terms energy: -163.625145 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -46.955 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: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -513.032032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.032032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.262458 (E_RNA) where: Base-Base interactions energy: -369.276 where: short stacking energy: -144.823 Base-Backbone interact. energy: -0.022 local terms energy: -144.747509 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -460.482997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.482997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.087752 (E_RNA) where: Base-Base interactions energy: -332.154 where: short stacking energy: -120.180 Base-Backbone interact. energy: -0.392 local terms energy: -128.541349 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -32.700 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: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -432.071399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.071399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.021225 (E_RNA) where: Base-Base interactions energy: -302.772 where: short stacking energy: -106.664 Base-Backbone interact. energy: 1.456 local terms energy: -134.848477 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 2.950 (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: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -445.590620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.590620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.261481 (E_RNA) where: Base-Base interactions energy: -330.400 where: short stacking energy: -126.468 Base-Backbone interact. energy: 8.444 local terms energy: -127.305808 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -32.672 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: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -443.523109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.523109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.934928 (E_RNA) where: Base-Base interactions energy: -317.193 where: short stacking energy: -115.398 Base-Backbone interact. energy: -0.312 local terms energy: -127.430712 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 1.412 (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: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -378.014772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.014772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.979524 (E_RNA) where: Base-Base interactions energy: -280.141 where: short stacking energy: -101.898 Base-Backbone interact. energy: 0.890 local terms energy: -106.728399 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -11.266 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -558.246866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.246866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.376669 (E_RNA) where: Base-Base interactions energy: -384.203 where: short stacking energy: -150.483 Base-Backbone interact. energy: -0.001 local terms energy: -174.440045 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -548.396002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.396002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.775714 (E_RNA) where: Base-Base interactions energy: -388.992 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.001 local terms energy: -159.782801 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -540.584334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.584334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.282506 (E_RNA) where: Base-Base interactions energy: -381.788 where: short stacking energy: -148.587 Base-Backbone interact. energy: -0.123 local terms energy: -160.240902 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -514.022413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.022413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.281332 (E_RNA) where: Base-Base interactions energy: -373.716 where: short stacking energy: -147.798 Base-Backbone interact. energy: -0.503 local terms energy: -141.871553 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -527.056973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.056973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.161634 (E_RNA) where: Base-Base interactions energy: -376.128 where: short stacking energy: -146.706 Base-Backbone interact. energy: -0.440 local terms energy: -150.594190 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -46.426 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: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -449.967720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.967720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.026030 (E_RNA) where: Base-Base interactions energy: -321.945 where: short stacking energy: -116.193 Base-Backbone interact. energy: -1.054 local terms energy: -130.026611 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -459.145421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.145421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.916642 (E_RNA) where: Base-Base interactions energy: -330.661 where: short stacking energy: -119.731 Base-Backbone interact. energy: 0.119 local terms energy: -130.373938 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -444.307232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.307232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.924339 (E_RNA) where: Base-Base interactions energy: -319.952 where: short stacking energy: -113.380 Base-Backbone interact. energy: 3.813 local terms energy: -132.785994 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -432.967455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.967455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.268522 (E_RNA) where: Base-Base interactions energy: -313.567 where: short stacking energy: -113.928 Base-Backbone interact. energy: 2.651 local terms energy: -125.352348 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -369.662443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.662443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.601193 (E_RNA) where: Base-Base interactions energy: -277.615 where: short stacking energy: -95.597 Base-Backbone interact. energy: 0.743 local terms energy: -101.728890 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 8.939 (S_DIST_RNA) chem. 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: -552.840264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.840264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.076733 (E_RNA) where: Base-Base interactions energy: -392.560 where: short stacking energy: -154.858 Base-Backbone interact. energy: -0.430 local terms energy: -160.086734 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -50.475 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: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -544.782420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.782420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.078043 (E_RNA) where: Base-Base interactions energy: -375.685 where: short stacking energy: -149.971 Base-Backbone interact. energy: -0.003 local terms energy: -169.389399 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -48.420 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: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -535.311858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.311858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.533447 (E_RNA) where: Base-Base interactions energy: -378.792 where: short stacking energy: -145.586 Base-Backbone interact. energy: -0.121 local terms energy: -156.765449 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -515.282574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.282574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.456831 (E_RNA) where: Base-Base interactions energy: -373.763 where: short stacking energy: -139.423 Base-Backbone interact. energy: -0.453 local terms energy: -142.026001 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -517.578661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.578661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.841669 (E_RNA) where: Base-Base interactions energy: -365.864 where: short stacking energy: -137.044 Base-Backbone interact. energy: -0.004 local terms energy: -151.974226 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -44.791 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: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -471.792195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.792195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.599354 (E_RNA) where: Base-Base interactions energy: -342.514 where: short stacking energy: -126.495 Base-Backbone interact. energy: 0.371 local terms energy: -134.826349 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -454.341330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.341330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.815935 (E_RNA) where: Base-Base interactions energy: -329.004 where: short stacking energy: -117.981 Base-Backbone interact. energy: 0.923 local terms energy: -126.734788 where: bonds (distance) C4'-P energy: -10.848 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -32.492 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: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -442.578621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.578621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.434072 (E_RNA) where: Base-Base interactions energy: -314.324 where: short stacking energy: -111.037 Base-Backbone interact. energy: -0.501 local terms energy: -129.608623 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -359.531022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.531022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.298796 (E_RNA) where: Base-Base interactions energy: -256.020 where: short stacking energy: -90.905 Base-Backbone interact. energy: -0.265 local terms energy: -112.014369 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -20.127 Dist. restrs. and SS energy: 8.768 (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: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -424.956766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.956766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.335258 (E_RNA) where: Base-Base interactions energy: -312.082 where: short stacking energy: -114.209 Base-Backbone interact. energy: -0.348 local terms energy: -114.905698 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -29.151 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. 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: -549.544904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.544904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.803037 (E_RNA) where: Base-Base interactions energy: -385.016 where: short stacking energy: -149.553 Base-Backbone interact. energy: -0.001 local terms energy: -165.854054 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -536.752363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.752363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.011704 (E_RNA) where: Base-Base interactions energy: -380.183 where: short stacking energy: -144.440 Base-Backbone interact. energy: -0.031 local terms energy: -156.797267 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -44.035 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: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -536.780361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.780361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.169415 (E_RNA) where: Base-Base interactions energy: -380.699 where: short stacking energy: -149.744 Base-Backbone interact. energy: -0.003 local terms energy: -156.467372 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -46.001 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: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -532.134955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.134955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.369587 (E_RNA) where: Base-Base interactions energy: -381.411 where: short stacking energy: -149.436 Base-Backbone interact. energy: -0.024 local terms energy: -150.934900 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -520.226611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.226611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.532148 (E_RNA) where: Base-Base interactions energy: -364.847 where: short stacking energy: -141.134 Base-Backbone interact. energy: -0.019 local terms energy: -156.162704 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -465.293705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.293705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.327520 (E_RNA) where: Base-Base interactions energy: -325.281 where: short stacking energy: -120.861 Base-Backbone interact. energy: 0.502 local terms energy: -145.548935 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -455.884085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.884085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.189290 (E_RNA) where: Base-Base interactions energy: -331.502 where: short stacking energy: -118.433 Base-Backbone interact. energy: -0.036 local terms energy: -127.331214 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -446.948214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.948214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.499954 (E_RNA) where: Base-Base interactions energy: -316.925 where: short stacking energy: -119.675 Base-Backbone interact. energy: 2.230 local terms energy: -135.805558 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -38.671 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: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -379.324877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.324877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.279329 (E_RNA) where: Base-Base interactions energy: -284.136 where: short stacking energy: -94.253 Base-Backbone interact. energy: 5.446 local terms energy: -108.173429 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 6.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -425.290381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.290381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.907454 (E_RNA) where: Base-Base interactions energy: -305.781 where: short stacking energy: -111.371 Base-Backbone interact. energy: -0.171 local terms energy: -123.954640 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -556.241281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.241281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.382471 (E_RNA) where: Base-Base interactions energy: -394.794 where: short stacking energy: -156.080 Base-Backbone interact. energy: -0.055 local terms energy: -161.533492 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -545.290254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.290254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.257039 (E_RNA) where: Base-Base interactions energy: -381.096 where: short stacking energy: -154.423 Base-Backbone interact. energy: -0.026 local terms energy: -165.134906 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -48.498 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: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -537.776329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.776329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.093261 (E_RNA) where: Base-Base interactions energy: -375.432 where: short stacking energy: -148.044 Base-Backbone interact. energy: -0.002 local terms energy: -165.165311 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.506 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -531.338469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.338469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.526620 (E_RNA) where: Base-Base interactions energy: -376.780 where: short stacking energy: -151.516 Base-Backbone interact. energy: -0.008 local terms energy: -154.738418 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -50.163 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: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -507.890647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.890647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.240442 (E_RNA) where: Base-Base interactions energy: -356.307 where: short stacking energy: -139.336 Base-Backbone interact. energy: -0.011 local terms energy: -151.923087 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -46.111 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: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -456.795641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.795641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.724274 (E_RNA) where: Base-Base interactions energy: -331.027 where: short stacking energy: -124.643 Base-Backbone interact. energy: -0.453 local terms energy: -126.244538 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -460.418134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.418134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.768113 (E_RNA) where: Base-Base interactions energy: -328.907 where: short stacking energy: -121.094 Base-Backbone interact. energy: 0.260 local terms energy: -134.120701 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -448.854639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.854639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.902092 (E_RNA) where: Base-Base interactions energy: -324.834 where: short stacking energy: -118.151 Base-Backbone interact. energy: -0.923 local terms energy: -124.145059 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -404.403693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.403693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.156025 (E_RNA) where: Base-Base interactions energy: -290.044 where: short stacking energy: -100.695 Base-Backbone interact. energy: -0.137 local terms energy: -117.975339 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -352.349736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.349736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.660049 (E_RNA) where: Base-Base interactions energy: -247.707 where: short stacking energy: -93.211 Base-Backbone interact. energy: -0.358 local terms energy: -116.595092 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: 12.310 (S_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: 285 Temperature: 0.900000 Total energy: -549.898672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.898672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.977337 (E_RNA) where: Base-Base interactions energy: -385.818 where: short stacking energy: -153.129 Base-Backbone interact. energy: -0.007 local terms energy: -164.152920 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -47.387 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: 285 Temperature: 0.950000 Total energy: -548.412470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.412470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.555754 (E_RNA) where: Base-Base interactions energy: -385.931 where: short stacking energy: -151.444 Base-Backbone interact. energy: -0.042 local terms energy: -166.362227 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.780 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -539.936913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.936913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.131387 (E_RNA) where: Base-Base interactions energy: -386.696 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.005 local terms energy: -154.847419 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -532.732114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.732114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.769745 (E_RNA) where: Base-Base interactions energy: -374.714 where: short stacking energy: -149.787 Base-Backbone interact. energy: -0.086 local terms energy: -158.969488 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -514.774477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.774477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.379349 (E_RNA) where: Base-Base interactions energy: -365.157 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.027 local terms energy: -150.195408 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -47.701 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: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -475.063820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.063820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.785943 (E_RNA) where: Base-Base interactions energy: -331.261 where: short stacking energy: -122.027 Base-Backbone interact. energy: -0.486 local terms energy: -145.246406 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -456.982674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.982674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.230130 (E_RNA) where: Base-Base interactions energy: -324.255 where: short stacking energy: -125.239 Base-Backbone interact. energy: -0.721 local terms energy: -134.253662 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -32.147 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: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -447.057255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.057255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.661637 (E_RNA) where: Base-Base interactions energy: -332.592 where: short stacking energy: -120.975 Base-Backbone interact. energy: 3.884 local terms energy: -119.954301 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -414.020081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.020081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.895782 (E_RNA) where: Base-Base interactions energy: -303.605 where: short stacking energy: -106.932 Base-Backbone interact. energy: -0.279 local terms energy: -112.012521 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -341.093436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.093436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.096267 (E_RNA) where: Base-Base interactions energy: -255.187 where: short stacking energy: -82.443 Base-Backbone interact. energy: -0.408 local terms energy: -95.714514 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -7.740 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -555.650735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.650735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.753435 (E_RNA) where: Base-Base interactions energy: -394.818 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.001 local terms energy: -160.934061 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -52.158 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: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -547.720318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.720318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.938491 (E_RNA) where: Base-Base interactions energy: -384.079 where: short stacking energy: -148.282 Base-Backbone interact. energy: -0.246 local terms energy: -163.612809 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -48.616 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: 286 Temperature: 1.000000 Total energy: -547.892252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.892252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.265548 (E_RNA) where: Base-Base interactions energy: -387.174 where: short stacking energy: -157.034 Base-Backbone interact. energy: -0.001 local terms energy: -161.091118 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -50.814 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: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -527.686203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.686203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.850133 (E_RNA) where: Base-Base interactions energy: -376.725 where: short stacking energy: -151.466 Base-Backbone interact. energy: -0.024 local terms energy: -151.100761 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -48.163 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: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -513.169127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.169127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.595527 (E_RNA) where: Base-Base interactions energy: -366.463 where: short stacking energy: -147.834 Base-Backbone interact. energy: -0.332 local terms energy: -146.800569 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -468.518525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.518525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.431132 (E_RNA) where: Base-Base interactions energy: -333.329 where: short stacking energy: -121.732 Base-Backbone interact. energy: 0.002 local terms energy: -136.103643 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -35.681 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: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -458.873080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.873080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.057630 (E_RNA) where: Base-Base interactions energy: -325.782 where: short stacking energy: -118.227 Base-Backbone interact. energy: -0.351 local terms energy: -133.925251 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -34.752 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: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -453.665755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.665755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.913718 (E_RNA) where: Base-Base interactions energy: -327.247 where: short stacking energy: -123.085 Base-Backbone interact. energy: -0.049 local terms energy: -129.618372 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -390.255932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.255932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.211782 (E_RNA) where: Base-Base interactions energy: -274.716 where: short stacking energy: -103.460 Base-Backbone interact. energy: 0.425 local terms energy: -119.921199 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -27.001 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -351.949421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.949421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.002655 (E_RNA) where: Base-Base interactions energy: -251.687 where: short stacking energy: -101.297 Base-Backbone interact. energy: -0.258 local terms energy: -109.662341 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -28.679 Dist. restrs. and SS energy: 8.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -547.100050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.100050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.930108 (E_RNA) where: Base-Base interactions energy: -378.479 where: short stacking energy: -148.441 Base-Backbone interact. energy: -0.001 local terms energy: -169.449664 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -46.681 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: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -551.650850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.650850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.793577 (E_RNA) where: Base-Base interactions energy: -393.236 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.007 local terms energy: -158.550530 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -527.960407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.960407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.186181 (E_RNA) where: Base-Base interactions energy: -369.838 where: short stacking energy: -139.562 Base-Backbone interact. energy: 0.161 local terms energy: -158.509836 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -44.905 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: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -537.289840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.289840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.591256 (E_RNA) where: Base-Base interactions energy: -383.652 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.001 local terms energy: -153.938766 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -517.669335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.669335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.445855 (E_RNA) where: Base-Base interactions energy: -374.222 where: short stacking energy: -147.635 Base-Backbone interact. energy: -0.065 local terms energy: -145.002739 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -478.500043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.500043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.406055 (E_RNA) where: Base-Base interactions energy: -343.972 where: short stacking energy: -133.639 Base-Backbone interact. energy: 1.552 local terms energy: -136.986602 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -450.968414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.968414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.214642 (E_RNA) where: Base-Base interactions energy: -335.812 where: short stacking energy: -122.965 Base-Backbone interact. energy: 0.399 local terms energy: -115.801885 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -31.703 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: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -434.681166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.681166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.669188 (E_RNA) where: Base-Base interactions energy: -319.432 where: short stacking energy: -121.806 Base-Backbone interact. energy: -0.199 local terms energy: -120.038129 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -385.997349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.997349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.689531 (E_RNA) where: Base-Base interactions energy: -285.424 where: short stacking energy: -107.932 Base-Backbone interact. energy: -0.306 local terms energy: -104.959085 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -327.769352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.769352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.631434 (E_RNA) where: Base-Base interactions energy: -238.348 where: short stacking energy: -82.109 Base-Backbone interact. energy: 0.219 local terms energy: -102.556608 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -17.050 Dist. restrs. and SS energy: 12.862 (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: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -552.451707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.451707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.577809 (E_RNA) where: Base-Base interactions energy: -390.690 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.015 local terms energy: -161.873463 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -49.765 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: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -538.296749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.296749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.533781 (E_RNA) where: Base-Base interactions energy: -376.857 where: short stacking energy: -151.285 Base-Backbone interact. energy: -0.633 local terms energy: -161.043044 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -50.465 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: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -532.822325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.822325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.804152 (E_RNA) where: Base-Base interactions energy: -383.283 where: short stacking energy: -152.260 Base-Backbone interact. energy: -0.002 local terms energy: -150.519601 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.982 (S_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: 288 Temperature: 1.050000 Total energy: -523.132663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.132663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.366560 (E_RNA) where: Base-Base interactions energy: -373.680 where: short stacking energy: -150.955 Base-Backbone interact. energy: -0.024 local terms energy: -149.750101 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -512.626616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.626616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.300453 (E_RNA) where: Base-Base interactions energy: -369.569 where: short stacking energy: -148.765 Base-Backbone interact. energy: -0.002 local terms energy: -143.926821 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -470.546011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.546011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.606458 (E_RNA) where: Base-Base interactions energy: -345.672 where: short stacking energy: -122.334 Base-Backbone interact. energy: 2.060 local terms energy: -127.993953 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 1.060 (S_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: 288 Temperature: 1.200000 Total energy: -449.708528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.708528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.194090 (E_RNA) where: Base-Base interactions energy: -339.497 where: short stacking energy: -117.591 Base-Backbone interact. energy: -0.583 local terms energy: -110.113660 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -432.958966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.958966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.294651 (E_RNA) where: Base-Base interactions energy: -309.818 where: short stacking energy: -116.956 Base-Backbone interact. energy: -0.880 local terms energy: -124.595953 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -334.990796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.990796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.161116 (E_RNA) where: Base-Base interactions energy: -246.474 where: short stacking energy: -86.519 Base-Backbone interact. energy: 5.865 local terms energy: -103.420306 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.868 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -362.972088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.972088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.697009 (E_RNA) where: Base-Base interactions energy: -264.929 where: short stacking energy: -99.207 Base-Backbone interact. energy: 0.450 local terms energy: -111.218125 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 12.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -548.615699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.615699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.663721 (E_RNA) where: Base-Base interactions energy: -392.279 where: short stacking energy: -157.515 Base-Backbone interact. energy: 1.635 local terms energy: -158.019249 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -47.501 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: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -536.803382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.803382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.025010 (E_RNA) where: Base-Base interactions energy: -383.546 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.010 local terms energy: -153.468549 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -49.294 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: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -542.020409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.020409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.026089 (E_RNA) where: Base-Base interactions energy: -390.760 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.103 local terms energy: -151.163043 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -525.276715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.276715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.519011 (E_RNA) where: Base-Base interactions energy: -367.756 where: short stacking energy: -149.480 Base-Backbone interact. energy: -0.011 local terms energy: -159.015157 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -515.012470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.012470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.332043 (E_RNA) where: Base-Base interactions energy: -369.089 where: short stacking energy: -144.444 Base-Backbone interact. energy: -0.001 local terms energy: -146.242654 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -469.929998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.929998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.092938 (E_RNA) where: Base-Base interactions energy: -340.063 where: short stacking energy: -135.798 Base-Backbone interact. energy: -0.878 local terms energy: -132.152403 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -455.535041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.535041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.360415 (E_RNA) where: Base-Base interactions energy: -325.365 where: short stacking energy: -118.371 Base-Backbone interact. energy: -2.007 local terms energy: -128.988259 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -32.935 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: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -458.368425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.368425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.699502 (E_RNA) where: Base-Base interactions energy: -329.027 where: short stacking energy: -121.023 Base-Backbone interact. energy: -1.475 local terms energy: -129.197357 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -333.837079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.837079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.692232 (E_RNA) where: Base-Base interactions energy: -242.849 where: short stacking energy: -78.294 Base-Backbone interact. energy: 0.326 local terms energy: -97.454287 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -408.756966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.756966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.976156 (E_RNA) where: Base-Base interactions energy: -295.811 where: short stacking energy: -110.711 Base-Backbone interact. energy: 0.249 local terms energy: -119.414654 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 6.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -549.393706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.393706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.473927 (E_RNA) where: Base-Base interactions energy: -384.277 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.370 local terms energy: -164.826702 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -542.267929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.267929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.701373 (E_RNA) where: Base-Base interactions energy: -377.908 where: short stacking energy: -143.947 Base-Backbone interact. energy: -0.027 local terms energy: -164.765848 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -49.844 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: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -531.745048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.745048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.084578 (E_RNA) where: Base-Base interactions energy: -378.836 where: short stacking energy: -145.053 Base-Backbone interact. energy: -0.031 local terms energy: -154.638092 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -521.392996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.392996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.922036 (E_RNA) where: Base-Base interactions energy: -364.215 where: short stacking energy: -145.603 Base-Backbone interact. energy: -0.002 local terms energy: -157.705108 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -48.135 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: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -532.629811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.629811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.829222 (E_RNA) where: Base-Base interactions energy: -375.524 where: short stacking energy: -149.782 Base-Backbone interact. energy: -0.002 local terms energy: -157.303990 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -47.834 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: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -467.322175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.322175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.326667 (E_RNA) where: Base-Base interactions energy: -345.762 where: short stacking energy: -132.702 Base-Backbone interact. energy: 0.054 local terms energy: -124.924839 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -462.041126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.041126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.507272 (E_RNA) where: Base-Base interactions energy: -333.080 where: short stacking energy: -127.223 Base-Backbone interact. energy: -0.997 local terms energy: -132.430672 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -443.295477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.295477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.460256 (E_RNA) where: Base-Base interactions energy: -320.148 where: short stacking energy: -110.177 Base-Backbone interact. energy: 0.394 local terms energy: -125.706878 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 2.165 (S_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: 290 Temperature: 1.300000 Total energy: -416.314208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.314208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.042327 (E_RNA) where: Base-Base interactions energy: -301.945 where: short stacking energy: -111.671 Base-Backbone interact. energy: 0.606 local terms energy: -116.703625 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -32.544 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: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -336.190597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.190597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.969622 (E_RNA) where: Base-Base interactions energy: -247.983 where: short stacking energy: -99.412 Base-Backbone interact. energy: 1.063 local terms energy: -100.049954 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -19.652 Dist. restrs. and SS energy: 10.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -557.193721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.193721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.263656 (E_RNA) where: Base-Base interactions energy: -395.330 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.002 local terms energy: -162.021134 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -535.066906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.066906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.661318 (E_RNA) where: Base-Base interactions energy: -386.107 where: short stacking energy: -152.425 Base-Backbone interact. energy: -0.588 local terms energy: -148.966570 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -47.364 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: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -545.139452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.139452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.230797 (E_RNA) where: Base-Base interactions energy: -385.409 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.193 local terms energy: -161.489109 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -528.753838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.753838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.896541 (E_RNA) where: Base-Base interactions energy: -381.169 where: short stacking energy: -150.058 Base-Backbone interact. energy: -0.001 local terms energy: -147.726268 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -47.341 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: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -529.166999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.166999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.304615 (E_RNA) where: Base-Base interactions energy: -378.546 where: short stacking energy: -147.351 Base-Backbone interact. energy: -0.001 local terms energy: -150.757588 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -50.199 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: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -466.023724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.023724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.524846 (E_RNA) where: Base-Base interactions energy: -333.336 where: short stacking energy: -124.697 Base-Backbone interact. energy: -2.045 local terms energy: -132.143922 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 1.501 (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: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -472.507915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.507915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.100133 (E_RNA) where: Base-Base interactions energy: -348.076 where: short stacking energy: -132.422 Base-Backbone interact. energy: -0.562 local terms energy: -125.462575 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -37.213 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: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -448.237594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.237594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.832166 (E_RNA) where: Base-Base interactions energy: -328.535 where: short stacking energy: -119.658 Base-Backbone interact. energy: -0.956 local terms energy: -119.341164 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -33.236 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: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -425.278964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.278964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.971145 (E_RNA) where: Base-Base interactions energy: -303.136 where: short stacking energy: -113.301 Base-Backbone interact. energy: -0.316 local terms energy: -127.518762 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -330.038339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.038339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.008639 (E_RNA) where: Base-Base interactions energy: -230.808 where: short stacking energy: -83.067 Base-Backbone interact. energy: -0.220 local terms energy: -108.980814 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 9.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -546.510931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.510931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.003979 (E_RNA) where: Base-Base interactions energy: -383.514 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.001 local terms energy: -163.924045 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -551.928344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.928344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.161092 (E_RNA) where: Base-Base interactions energy: -384.539 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.032 local terms energy: -167.590165 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -52.292 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: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -544.002727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.002727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.203282 (E_RNA) where: Base-Base interactions energy: -386.999 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.014 local terms energy: -157.308948 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -528.064367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.064367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.286364 (E_RNA) where: Base-Base interactions energy: -380.161 where: short stacking energy: -155.933 Base-Backbone interact. energy: -0.009 local terms energy: -148.116651 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -47.361 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: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -478.149220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.149220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.915014 (E_RNA) where: Base-Base interactions energy: -342.582 where: short stacking energy: -131.444 Base-Backbone interact. energy: -0.541 local terms energy: -135.791900 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -527.245484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.245484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.404795 (E_RNA) where: Base-Base interactions energy: -374.909 where: short stacking energy: -144.428 Base-Backbone interact. energy: -0.382 local terms energy: -152.113481 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -48.567 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: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -458.167068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.167068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.632618 (E_RNA) where: Base-Base interactions energy: -329.944 where: short stacking energy: -126.042 Base-Backbone interact. energy: -1.266 local terms energy: -127.423417 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -33.204 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: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -439.161081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.161081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.555372 (E_RNA) where: Base-Base interactions energy: -310.738 where: short stacking energy: -121.206 Base-Backbone interact. energy: 0.296 local terms energy: -134.113351 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -423.343364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.343364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.012284 (E_RNA) where: Base-Base interactions energy: -313.781 where: short stacking energy: -111.722 Base-Backbone interact. energy: 1.327 local terms energy: -114.557892 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -341.272347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.272347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.231107 (E_RNA) where: Base-Base interactions energy: -239.948 where: short stacking energy: -86.626 Base-Backbone interact. energy: 0.369 local terms energy: -114.652251 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 12.959 (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: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -552.946788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.946788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.054335 (E_RNA) where: Base-Base interactions energy: -390.222 where: short stacking energy: -149.987 Base-Backbone interact. energy: -0.581 local terms energy: -162.251279 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -48.677 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: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -536.735747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.735747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.116985 (E_RNA) where: Base-Base interactions energy: -370.667 where: short stacking energy: -146.537 Base-Backbone interact. energy: -0.011 local terms energy: -167.241912 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -536.749073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.749073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.994510 (E_RNA) where: Base-Base interactions energy: -376.512 where: short stacking energy: -150.330 Base-Backbone interact. energy: -0.006 local terms energy: -160.476425 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -52.180 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: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -534.677898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.677898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.966130 (E_RNA) where: Base-Base interactions energy: -375.920 where: short stacking energy: -149.547 Base-Backbone interact. energy: -0.006 local terms energy: -159.040070 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -471.411440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.411440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.002005 (E_RNA) where: Base-Base interactions energy: -348.414 where: short stacking energy: -130.732 Base-Backbone interact. energy: 0.712 local terms energy: -125.299734 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -521.243473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.243473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.625964 (E_RNA) where: Base-Base interactions energy: -369.564 where: short stacking energy: -137.460 Base-Backbone interact. energy: 1.552 local terms energy: -153.614630 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -44.825 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: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -462.070945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.070945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.643404 (E_RNA) where: Base-Base interactions energy: -328.663 where: short stacking energy: -118.610 Base-Backbone interact. energy: 1.820 local terms energy: -136.336988 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -421.230087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.230087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.878111 (E_RNA) where: Base-Base interactions energy: -305.605 where: short stacking energy: -120.409 Base-Backbone interact. energy: 2.452 local terms energy: -122.724718 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -429.701705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.701705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.162075 (E_RNA) where: Base-Base interactions energy: -320.169 where: short stacking energy: -117.580 Base-Backbone interact. energy: 2.615 local terms energy: -114.607647 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 2.460 (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: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -339.001314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.001314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.400199 (E_RNA) where: Base-Base interactions energy: -255.009 where: short stacking energy: -95.486 Base-Backbone interact. energy: 0.883 local terms energy: -91.274749 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -11.990 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -554.923636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.923636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.090349 (E_RNA) where: Base-Base interactions energy: -386.022 where: short stacking energy: -149.460 Base-Backbone interact. energy: -0.003 local terms energy: -169.065453 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -47.490 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: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -532.809876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.809876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.958362 (E_RNA) where: Base-Base interactions energy: -379.507 where: short stacking energy: -146.098 Base-Backbone interact. energy: -0.042 local terms energy: -153.409428 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -44.082 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: 294 Temperature: 1.000000 Total energy: -543.871606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.871606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.940821 (E_RNA) where: Base-Base interactions energy: -384.741 where: short stacking energy: -152.456 Base-Backbone interact. energy: -0.005 local terms energy: -159.194993 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -46.365 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: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -521.574625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.574625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.193598 (E_RNA) where: Base-Base interactions energy: -369.073 where: short stacking energy: -145.904 Base-Backbone interact. energy: -0.002 local terms energy: -153.118918 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -45.085 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: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -519.604977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.604977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.545736 (E_RNA) where: Base-Base interactions energy: -371.556 where: short stacking energy: -145.606 Base-Backbone interact. energy: -0.495 local terms energy: -148.493899 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -461.185337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.185337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.815821 (E_RNA) where: Base-Base interactions energy: -328.901 where: short stacking energy: -123.170 Base-Backbone interact. energy: 4.582 local terms energy: -137.496551 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -38.733 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: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -468.644321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.644321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.667679 (E_RNA) where: Base-Base interactions energy: -332.991 where: short stacking energy: -127.786 Base-Backbone interact. energy: -1.012 local terms energy: -136.664386 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -39.441 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: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -428.252843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.252843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.901871 (E_RNA) where: Base-Base interactions energy: -304.942 where: short stacking energy: -116.398 Base-Backbone interact. energy: -1.227 local terms energy: -124.732416 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -442.719162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.719162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.386166 (E_RNA) where: Base-Base interactions energy: -325.250 where: short stacking energy: -123.168 Base-Backbone interact. energy: -1.354 local terms energy: -117.781405 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -35.500 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: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -307.536541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.536541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.952797 (E_RNA) where: Base-Base interactions energy: -227.303 where: short stacking energy: -78.153 Base-Backbone interact. energy: 2.308 local terms energy: -92.958068 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -18.574 Dist. restrs. and SS energy: 10.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -548.766929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.766929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.960552 (E_RNA) where: Base-Base interactions energy: -387.257 where: short stacking energy: -149.306 Base-Backbone interact. energy: -0.009 local terms energy: -161.695164 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -49.423 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: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -549.348071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.348071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.666099 (E_RNA) where: Base-Base interactions energy: -388.598 where: short stacking energy: -150.302 Base-Backbone interact. energy: -0.085 local terms energy: -160.982513 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -537.999006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.999006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.343958 (E_RNA) where: Base-Base interactions energy: -374.741 where: short stacking energy: -145.251 Base-Backbone interact. energy: -0.010 local terms energy: -164.683268 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.345 (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: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -518.724054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.724054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.300983 (E_RNA) where: Base-Base interactions energy: -362.052 where: short stacking energy: -141.495 Base-Backbone interact. energy: -0.475 local terms energy: -157.416712 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -516.840035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.840035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.521240 (E_RNA) where: Base-Base interactions energy: -369.871 where: short stacking energy: -145.393 Base-Backbone interact. energy: -0.018 local terms energy: -147.633125 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -466.793101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.793101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.075968 (E_RNA) where: Base-Base interactions energy: -330.970 where: short stacking energy: -122.867 Base-Backbone interact. energy: -0.088 local terms energy: -137.017817 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -466.748978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.748978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.350588 (E_RNA) where: Base-Base interactions energy: -328.505 where: short stacking energy: -113.537 Base-Backbone interact. energy: 0.073 local terms energy: -140.598363 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -438.967119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.967119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.158808 (E_RNA) where: Base-Base interactions energy: -311.631 where: short stacking energy: -110.173 Base-Backbone interact. energy: -1.221 local terms energy: -135.307468 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 9.192 (S_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: 295 Temperature: 1.300000 Total energy: -390.829561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.829561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.660099 (E_RNA) where: Base-Base interactions energy: -283.021 where: short stacking energy: -103.878 Base-Backbone interact. energy: -1.086 local terms energy: -112.552636 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -321.242726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.242726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.199190 (E_RNA) where: Base-Base interactions energy: -225.984 where: short stacking energy: -85.751 Base-Backbone interact. energy: -0.490 local terms energy: -103.725250 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: 8.956 (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: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -546.606641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.606641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.908126 (E_RNA) where: Base-Base interactions energy: -388.122 where: short stacking energy: -152.946 Base-Backbone interact. energy: -0.001 local terms energy: -159.205218 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -539.640021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.054322 (E_RNA) where: Base-Base interactions energy: -375.277 where: short stacking energy: -148.249 Base-Backbone interact. energy: 0.421 local terms energy: -165.198464 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -47.248 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: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -533.696117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.696117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.893751 (E_RNA) where: Base-Base interactions energy: -374.922 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.002 local terms energy: -158.970186 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -532.121587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.121587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.468627 (E_RNA) where: Base-Base interactions energy: -374.305 where: short stacking energy: -142.687 Base-Backbone interact. energy: -0.054 local terms energy: -158.109399 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -526.683656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.683656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.821084 (E_RNA) where: Base-Base interactions energy: -368.873 where: short stacking energy: -146.379 Base-Backbone interact. energy: -0.056 local terms energy: -157.891722 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -46.808 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: 296 Temperature: 1.150000 Total energy: -454.078593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.078593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.418301 (E_RNA) where: Base-Base interactions energy: -330.339 where: short stacking energy: -120.576 Base-Backbone interact. energy: -1.565 local terms energy: -123.514936 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -459.622698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.622698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.278790 (E_RNA) where: Base-Base interactions energy: -332.396 where: short stacking energy: -111.314 Base-Backbone interact. energy: -0.494 local terms energy: -128.302636 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -456.166592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.166592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.664000 (E_RNA) where: Base-Base interactions energy: -324.356 where: short stacking energy: -122.590 Base-Backbone interact. energy: -1.483 local terms energy: -131.825337 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -37.026 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: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -421.841269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.841269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.814013 (E_RNA) where: Base-Base interactions energy: -302.736 where: short stacking energy: -123.600 Base-Backbone interact. energy: 0.677 local terms energy: -123.755197 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -364.972922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.972922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.305037 (E_RNA) where: Base-Base interactions energy: -252.613 where: short stacking energy: -90.403 Base-Backbone interact. energy: -0.718 local terms energy: -120.974615 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 9.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -540.529662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.529662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.931863 (E_RNA) where: Base-Base interactions energy: -381.481 where: short stacking energy: -145.679 Base-Backbone interact. energy: -0.075 local terms energy: -159.530363 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -546.154462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.154462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.422883 (E_RNA) where: Base-Base interactions energy: -384.739 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.742 local terms energy: -160.941287 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -50.896 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: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -530.868830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.868830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.222637 (E_RNA) where: Base-Base interactions energy: -384.157 where: short stacking energy: -153.798 Base-Backbone interact. energy: -0.001 local terms energy: -147.064749 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -50.651 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: 297 Temperature: 1.050000 Total energy: -528.603239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.603239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.795711 (E_RNA) where: Base-Base interactions energy: -369.079 where: short stacking energy: -144.394 Base-Backbone interact. energy: -0.631 local terms energy: -159.085674 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -47.738 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: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -508.852676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.852676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.166696 (E_RNA) where: Base-Base interactions energy: -371.002 where: short stacking energy: -136.604 Base-Backbone interact. energy: -0.021 local terms energy: -138.143971 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -477.495295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.495295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.226776 (E_RNA) where: Base-Base interactions energy: -339.575 where: short stacking energy: -126.923 Base-Backbone interact. energy: -0.263 local terms energy: -138.389059 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -454.495873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.495873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.725447 (E_RNA) where: Base-Base interactions energy: -332.224 where: short stacking energy: -127.059 Base-Backbone interact. energy: 1.534 local terms energy: -125.035269 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -437.461166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.461166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.634554 (E_RNA) where: Base-Base interactions energy: -321.134 where: short stacking energy: -117.499 Base-Backbone interact. energy: -0.422 local terms energy: -119.078675 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -420.738700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.738700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.848605 (E_RNA) where: Base-Base interactions energy: -305.352 where: short stacking energy: -112.851 Base-Backbone interact. energy: 4.889 local terms energy: -121.385357 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -334.904473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.904473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.832459 (E_RNA) where: Base-Base interactions energy: -226.536 where: short stacking energy: -77.608 Base-Backbone interact. energy: -0.172 local terms energy: -115.124406 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -19.441 Dist. restrs. and SS energy: 6.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -549.374956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.374956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.468569 (E_RNA) where: Base-Base interactions energy: -387.639 where: short stacking energy: -152.478 Base-Backbone interact. energy: -0.017 local terms energy: -161.812276 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -49.338 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: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -550.327714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.327714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.640785 (E_RNA) where: Base-Base interactions energy: -388.742 where: short stacking energy: -149.414 Base-Backbone interact. energy: -0.006 local terms energy: -161.892488 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -48.409 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: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -536.394716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.394716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.595000 (E_RNA) where: Base-Base interactions energy: -377.760 where: short stacking energy: -147.738 Base-Backbone interact. energy: -0.001 local terms energy: -158.833471 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -45.307 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: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -529.451948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.451948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.586895 (E_RNA) where: Base-Base interactions energy: -378.193 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.004 local terms energy: -151.390304 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -50.162 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: 298 Temperature: 1.100000 Total energy: -508.134721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.134721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.378909 (E_RNA) where: Base-Base interactions energy: -363.738 where: short stacking energy: -140.496 Base-Backbone interact. energy: -0.022 local terms energy: -144.619815 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -487.382651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.382651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.051885 (E_RNA) where: Base-Base interactions energy: -350.604 where: short stacking energy: -132.935 Base-Backbone interact. energy: 0.095 local terms energy: -137.543090 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -40.209 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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -468.638813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.638813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.119647 (E_RNA) where: Base-Base interactions energy: -334.769 where: short stacking energy: -123.490 Base-Backbone interact. energy: -0.673 local terms energy: -133.677124 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -37.275 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: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -428.001787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.001787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.963787 (E_RNA) where: Base-Base interactions energy: -305.033 where: short stacking energy: -120.541 Base-Backbone interact. energy: 0.777 local terms energy: -127.700527 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -429.817443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.817443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.817770 (E_RNA) where: Base-Base interactions energy: -319.536 where: short stacking energy: -113.655 Base-Backbone interact. energy: 0.632 local terms energy: -117.913516 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -310.350879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.350879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.210683 (E_RNA) where: Base-Base interactions energy: -232.461 where: short stacking energy: -89.098 Base-Backbone interact. energy: -0.141 local terms energy: -89.916194 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -18.464 Dist. restrs. and SS energy: 11.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -537.770211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.770211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.014575 (E_RNA) where: Base-Base interactions energy: -381.680 where: short stacking energy: -148.563 Base-Backbone interact. energy: -0.005 local terms energy: -156.329877 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -546.043513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.043513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.615124 (E_RNA) where: Base-Base interactions energy: -384.956 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.279 local terms energy: -161.379484 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.917 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: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -547.106135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.106135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.330625 (E_RNA) where: Base-Base interactions energy: -386.295 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.002 local terms energy: -161.033182 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -47.624 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: 299 Temperature: 1.050000 Total energy: -526.312712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.312712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.607189 (E_RNA) where: Base-Base interactions energy: -369.529 where: short stacking energy: -141.998 Base-Backbone interact. energy: -0.032 local terms energy: -157.046287 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -48.729 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: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -524.152990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.152990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.757342 (E_RNA) where: Base-Base interactions energy: -371.913 where: short stacking energy: -153.142 Base-Backbone interact. energy: -0.009 local terms energy: -152.835104 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -50.883 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: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -507.384593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.384593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.853398 (E_RNA) where: Base-Base interactions energy: -369.262 where: short stacking energy: -136.087 Base-Backbone interact. energy: -1.116 local terms energy: -137.578714 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -455.530386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.530386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.031873 (E_RNA) where: Base-Base interactions energy: -330.657 where: short stacking energy: -115.419 Base-Backbone interact. energy: -0.661 local terms energy: -124.713823 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -36.169 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: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -443.933986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.933986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.959058 (E_RNA) where: Base-Base interactions energy: -323.750 where: short stacking energy: -123.559 Base-Backbone interact. energy: 0.868 local terms energy: -122.077290 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -36.854 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: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -420.821676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.821676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.546681 (E_RNA) where: Base-Base interactions energy: -292.108 where: short stacking energy: -105.886 Base-Backbone interact. energy: 2.370 local terms energy: -134.808446 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -31.060 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -311.203467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.203467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.824189 (E_RNA) where: Base-Base interactions energy: -222.274 where: short stacking energy: -68.952 Base-Backbone interact. energy: -0.406 local terms energy: -98.144483 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -14.204 Dist. restrs. and SS energy: 9.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -552.664902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.664902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.890023 (E_RNA) where: Base-Base interactions energy: -392.194 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.360 local terms energy: -160.336166 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -50.536 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: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -548.527041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.527041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.240379 (E_RNA) where: Base-Base interactions energy: -381.411 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.002 local terms energy: -167.827740 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.713 (S_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: 300 Temperature: 1.000000 Total energy: -538.975444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.975444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.324614 (E_RNA) where: Base-Base interactions energy: -376.410 where: short stacking energy: -149.077 Base-Backbone interact. energy: -0.009 local terms energy: -162.905782 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -525.705128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.705128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.328931 (E_RNA) where: Base-Base interactions energy: -367.809 where: short stacking energy: -147.608 Base-Backbone interact. energy: -0.006 local terms energy: -158.624326 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -527.619925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.619925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.897617 (E_RNA) where: Base-Base interactions energy: -367.717 where: short stacking energy: -142.774 Base-Backbone interact. energy: -0.001 local terms energy: -160.179308 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -481.750313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.750313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.844590 (E_RNA) where: Base-Base interactions energy: -344.100 where: short stacking energy: -125.144 Base-Backbone interact. energy: 0.951 local terms energy: -141.973422 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -457.876083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.876083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.857363 (E_RNA) where: Base-Base interactions energy: -341.445 where: short stacking energy: -125.058 Base-Backbone interact. energy: -0.707 local terms energy: -116.705995 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -446.055204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.055204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.863638 (E_RNA) where: Base-Base interactions energy: -328.507 where: short stacking energy: -121.673 Base-Backbone interact. energy: 0.801 local terms energy: -119.157855 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -33.304 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: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -426.959029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.959029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.977994 (E_RNA) where: Base-Base interactions energy: -293.498 where: short stacking energy: -102.598 Base-Backbone interact. energy: -0.140 local terms energy: -134.340009 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -346.170621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.170621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.563438 (E_RNA) where: Base-Base interactions energy: -247.437 where: short stacking energy: -81.394 Base-Backbone interact. energy: -0.244 local terms energy: -106.882834 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -22.958 Dist. restrs. and SS energy: 8.393 (S_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: 301 Temperature: 0.900000 Total energy: -546.798264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.798264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.008975 (E_RNA) where: Base-Base interactions energy: -385.010 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.007 local terms energy: -161.991813 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -46.728 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: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -545.323738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.323738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.445916 (E_RNA) where: Base-Base interactions energy: -388.524 where: short stacking energy: -153.124 Base-Backbone interact. energy: -0.002 local terms energy: -156.920219 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -536.684666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.684666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.435399 (E_RNA) where: Base-Base interactions energy: -376.008 where: short stacking energy: -147.672 Base-Backbone interact. energy: -0.044 local terms energy: -161.383480 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -48.969 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: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -534.193993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.193993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.536884 (E_RNA) where: Base-Base interactions energy: -375.852 where: short stacking energy: -146.687 Base-Backbone interact. energy: -0.001 local terms energy: -158.683791 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -514.001327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.001327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.358197 (E_RNA) where: Base-Base interactions energy: -364.185 where: short stacking energy: -142.156 Base-Backbone interact. energy: -0.579 local terms energy: -149.594735 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -488.423356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.423356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.648657 (E_RNA) where: Base-Base interactions energy: -348.626 where: short stacking energy: -133.955 Base-Backbone interact. energy: -0.426 local terms energy: -140.596581 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 1.225 (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: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -460.303348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.303348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.259907 (E_RNA) where: Base-Base interactions energy: -324.542 where: short stacking energy: -121.336 Base-Backbone interact. energy: -1.644 local terms energy: -137.073801 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 2.957 (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: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -460.945806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.945806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.947388 (E_RNA) where: Base-Base interactions energy: -324.298 where: short stacking energy: -121.254 Base-Backbone interact. energy: -0.884 local terms energy: -136.765172 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -412.826871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.826871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.252245 (E_RNA) where: Base-Base interactions energy: -300.232 where: short stacking energy: -120.658 Base-Backbone interact. energy: -0.302 local terms energy: -114.718545 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -304.463861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.463861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.602172 (E_RNA) where: Base-Base interactions energy: -230.299 where: short stacking energy: -83.625 Base-Backbone interact. energy: 0.606 local terms energy: -82.908769 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: 8.138 (S_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: 302 Temperature: 0.900000 Total energy: -552.633772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.633772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.922932 (E_RNA) where: Base-Base interactions energy: -393.234 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.017 local terms energy: -159.672497 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -48.489 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: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -537.632923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.632923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.912265 (E_RNA) where: Base-Base interactions energy: -380.877 where: short stacking energy: -149.710 Base-Backbone interact. energy: -0.001 local terms energy: -157.033377 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -537.999129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.999129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.133445 (E_RNA) where: Base-Base interactions energy: -375.925 where: short stacking energy: -147.506 Base-Backbone interact. energy: -0.001 local terms energy: -162.207794 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -46.913 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: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -537.874184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.874184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.204286 (E_RNA) where: Base-Base interactions energy: -375.180 where: short stacking energy: -147.316 Base-Backbone interact. energy: 2.439 local terms energy: -165.463583 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -52.651 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: 302 Temperature: 1.100000 Total energy: -480.175248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.175248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.220988 (E_RNA) where: Base-Base interactions energy: -359.638 where: short stacking energy: -129.555 Base-Backbone interact. energy: 0.814 local terms energy: -123.396868 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -34.684 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: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -505.118136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.118136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.013984 (E_RNA) where: Base-Base interactions energy: -367.076 where: short stacking energy: -138.782 Base-Backbone interact. energy: 0.563 local terms energy: -139.500786 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -44.778 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) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -456.795356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.795356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.418347 (E_RNA) where: Base-Base interactions energy: -333.939 where: short stacking energy: -123.239 Base-Backbone interact. energy: 3.083 local terms energy: -126.562439 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -420.773122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.773122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.147332 (E_RNA) where: Base-Base interactions energy: -311.354 where: short stacking energy: -117.196 Base-Backbone interact. energy: -0.126 local terms energy: -110.667769 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -31.821 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: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -413.026341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.026341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.291785 (E_RNA) where: Base-Base interactions energy: -308.613 where: short stacking energy: -116.690 Base-Backbone interact. energy: -0.374 local terms energy: -107.304564 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -326.392693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.392693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.975170 (E_RNA) where: Base-Base interactions energy: -232.208 where: short stacking energy: -85.703 Base-Backbone interact. energy: 1.243 local terms energy: -105.010208 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -30.249 Dist. restrs. and SS energy: 9.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -552.058667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.058667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.319365 (E_RNA) where: Base-Base interactions energy: -395.403 where: short stacking energy: -158.144 Base-Backbone interact. energy: -0.000 local terms energy: -156.916262 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -49.005 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: 303 Temperature: 0.950000 Total energy: -540.033154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.033154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.256557 (E_RNA) where: Base-Base interactions energy: -381.955 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.002 local terms energy: -158.299221 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -540.384699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.384699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.065012 (E_RNA) where: Base-Base interactions energy: -377.304 where: short stacking energy: -150.474 Base-Backbone interact. energy: -0.002 local terms energy: -163.759408 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -52.108 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: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -537.035890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.035890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.542263 (E_RNA) where: Base-Base interactions energy: -375.381 where: short stacking energy: -151.166 Base-Backbone interact. energy: -0.004 local terms energy: -162.156476 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -49.781 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: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -471.349451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.349451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.289864 (E_RNA) where: Base-Base interactions energy: -345.638 where: short stacking energy: -125.977 Base-Backbone interact. energy: 0.098 local terms energy: -128.073280 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -499.839186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.839186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.109705 (E_RNA) where: Base-Base interactions energy: -360.852 where: short stacking energy: -138.500 Base-Backbone interact. energy: -0.122 local terms energy: -139.136107 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -468.472879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.472879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.149156 (E_RNA) where: Base-Base interactions energy: -331.860 where: short stacking energy: -120.985 Base-Backbone interact. energy: 0.081 local terms energy: -140.121186 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -423.391881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.391881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.808094 (E_RNA) where: Base-Base interactions energy: -311.985 where: short stacking energy: -116.618 Base-Backbone interact. energy: -0.787 local terms energy: -114.036011 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -401.640023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.640023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.188372 (E_RNA) where: Base-Base interactions energy: -291.380 where: short stacking energy: -107.648 Base-Backbone interact. energy: 3.052 local terms energy: -118.859702 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -336.021068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.021068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.957087 (E_RNA) where: Base-Base interactions energy: -239.476 where: short stacking energy: -84.474 Base-Backbone interact. energy: -0.539 local terms energy: -104.957164 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 8.936 (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: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -545.631180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.631180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.844629 (E_RNA) where: Base-Base interactions energy: -386.443 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.000 local terms energy: -159.401477 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -48.433 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: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -542.995749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.995749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.103694 (E_RNA) where: Base-Base interactions energy: -384.466 where: short stacking energy: -147.267 Base-Backbone interact. energy: -0.025 local terms energy: -158.612748 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -46.029 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: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -537.856766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.856766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.955344 (E_RNA) where: Base-Base interactions energy: -379.392 where: short stacking energy: -152.486 Base-Backbone interact. energy: -0.695 local terms energy: -157.868781 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -45.958 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: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -539.669007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.669007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.965709 (E_RNA) where: Base-Base interactions energy: -378.631 where: short stacking energy: -146.582 Base-Backbone interact. energy: -0.011 local terms energy: -161.840489 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -506.607688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.607688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.363696 (E_RNA) where: Base-Base interactions energy: -358.754 where: short stacking energy: -138.092 Base-Backbone interact. energy: -0.102 local terms energy: -148.507334 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -45.062 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: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -459.215572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.215572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.444213 (E_RNA) where: Base-Base interactions energy: -332.918 where: short stacking energy: -122.851 Base-Backbone interact. energy: -0.296 local terms energy: -127.230541 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -32.244 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -465.577838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.577838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.204353 (E_RNA) where: Base-Base interactions energy: -338.337 where: short stacking energy: -125.365 Base-Backbone interact. energy: -1.234 local terms energy: -126.634063 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -419.651157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.651157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.023566 (E_RNA) where: Base-Base interactions energy: -309.223 where: short stacking energy: -106.514 Base-Backbone interact. energy: 3.835 local terms energy: -116.634878 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -418.307239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.307239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.463270 (E_RNA) where: Base-Base interactions energy: -292.908 where: short stacking energy: -107.821 Base-Backbone interact. energy: -0.073 local terms energy: -128.482755 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -30.838 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -337.710655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.710655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.406204 (E_RNA) where: Base-Base interactions energy: -242.362 where: short stacking energy: -87.175 Base-Backbone interact. energy: 5.040 local terms energy: -108.084207 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 7.696 (S_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: 305 Temperature: 0.900000 Total energy: -557.300993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.300993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.445581 (E_RNA) where: Base-Base interactions energy: -391.768 where: short stacking energy: -159.062 Base-Backbone interact. energy: -0.249 local terms energy: -165.428945 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.145 (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: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -546.194115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.194115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.296229 (E_RNA) where: Base-Base interactions energy: -386.580 where: short stacking energy: -152.442 Base-Backbone interact. energy: -0.003 local terms energy: -159.712749 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -49.594 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: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -535.848140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.848140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.172477 (E_RNA) where: Base-Base interactions energy: -383.311 where: short stacking energy: -156.328 Base-Backbone interact. energy: -0.004 local terms energy: -152.857282 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -528.199852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.199852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.291415 (E_RNA) where: Base-Base interactions energy: -370.972 where: short stacking energy: -139.954 Base-Backbone interact. energy: -0.125 local terms energy: -157.194683 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -47.728 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: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -515.819590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.819590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.964517 (E_RNA) where: Base-Base interactions energy: -366.394 where: short stacking energy: -143.100 Base-Backbone interact. energy: -0.216 local terms energy: -149.354709 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -44.892 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: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -475.158414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.158414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.087647 (E_RNA) where: Base-Base interactions energy: -359.073 where: short stacking energy: -134.149 Base-Backbone interact. energy: 3.662 local terms energy: -121.677174 where: bonds (distance) C4'-P energy: -9.403 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -458.266065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.266065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.681820 (E_RNA) where: Base-Base interactions energy: -327.919 where: short stacking energy: -121.829 Base-Backbone interact. energy: -1.594 local terms energy: -130.168719 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -417.674349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.674349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.121700 (E_RNA) where: Base-Base interactions energy: -309.510 where: short stacking energy: -117.738 Base-Backbone interact. energy: 1.722 local terms energy: -112.333947 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -29.933 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: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -438.648356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.648356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.989434 (E_RNA) where: Base-Base interactions energy: -321.791 where: short stacking energy: -123.284 Base-Backbone interact. energy: -0.921 local terms energy: -117.277500 where: bonds (distance) C4'-P energy: -10.612 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -33.742 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: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -362.966269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.966269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.596651 (E_RNA) where: Base-Base interactions energy: -262.596 where: short stacking energy: -102.143 Base-Backbone interact. energy: -0.756 local terms energy: -109.244837 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 9.630 (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: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -556.282103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.282103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.824486 (E_RNA) where: Base-Base interactions energy: -387.605 where: short stacking energy: -154.975 Base-Backbone interact. energy: -0.003 local terms energy: -169.216481 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -543.948615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.948615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.073923 (E_RNA) where: Base-Base interactions energy: -381.128 where: short stacking energy: -149.833 Base-Backbone interact. energy: -0.002 local terms energy: -163.258395 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -532.133946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.133946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.372174 (E_RNA) where: Base-Base interactions energy: -379.070 where: short stacking energy: -147.869 Base-Backbone interact. energy: -0.622 local terms energy: -152.680072 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -527.312128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.312128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.642165 (E_RNA) where: Base-Base interactions energy: -372.098 where: short stacking energy: -145.328 Base-Backbone interact. energy: -0.024 local terms energy: -155.519747 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -46.057 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: 306 Temperature: 1.100000 Total energy: -507.431118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.431118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.661714 (E_RNA) where: Base-Base interactions energy: -364.852 where: short stacking energy: -135.241 Base-Backbone interact. energy: -0.313 local terms energy: -142.497003 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -47.578 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: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -474.927877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.927877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.247889 (E_RNA) where: Base-Base interactions energy: -342.204 where: short stacking energy: -126.209 Base-Backbone interact. energy: -1.828 local terms energy: -132.216008 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -34.920 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: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -462.922070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.922070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.469866 (E_RNA) where: Base-Base interactions energy: -330.178 where: short stacking energy: -114.634 Base-Backbone interact. energy: -0.945 local terms energy: -134.346830 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -33.088 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: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -410.451798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.451798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.853464 (E_RNA) where: Base-Base interactions energy: -293.378 where: short stacking energy: -108.822 Base-Backbone interact. energy: -0.598 local terms energy: -117.877716 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -30.279 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -436.378857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.378857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.428135 (E_RNA) where: Base-Base interactions energy: -317.276 where: short stacking energy: -107.126 Base-Backbone interact. energy: -0.733 local terms energy: -121.419183 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -289.816328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.816328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.661145 (E_RNA) where: Base-Base interactions energy: -202.930 where: short stacking energy: -65.800 Base-Backbone interact. energy: -1.653 local terms energy: -97.077988 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 11.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -545.399125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.399125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.635167 (E_RNA) where: Base-Base interactions energy: -382.886 where: short stacking energy: -145.499 Base-Backbone interact. energy: -0.122 local terms energy: -162.627683 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -46.136 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: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -539.561103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.561103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.704403 (E_RNA) where: Base-Base interactions energy: -380.413 where: short stacking energy: -146.249 Base-Backbone interact. energy: -0.000 local terms energy: -159.697473 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -528.766078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.766078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.271592 (E_RNA) where: Base-Base interactions energy: -379.056 where: short stacking energy: -154.879 Base-Backbone interact. energy: -0.006 local terms energy: -150.261368 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -527.603401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.603401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.944824 (E_RNA) where: Base-Base interactions energy: -374.861 where: short stacking energy: -150.163 Base-Backbone interact. energy: -0.000 local terms energy: -153.083593 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -50.154 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: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -513.237960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.237960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.429670 (E_RNA) where: Base-Base interactions energy: -372.774 where: short stacking energy: -142.649 Base-Backbone interact. energy: -0.004 local terms energy: -140.651720 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -45.221 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: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -470.885580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.885580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.134317 (E_RNA) where: Base-Base interactions energy: -340.823 where: short stacking energy: -124.011 Base-Backbone interact. energy: 2.344 local terms energy: -133.655683 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -464.110875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.110875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.396677 (E_RNA) where: Base-Base interactions energy: -335.385 where: short stacking energy: -125.653 Base-Backbone interact. energy: -0.300 local terms energy: -130.711601 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -434.388884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.388884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.644994 (E_RNA) where: Base-Base interactions energy: -311.069 where: short stacking energy: -112.250 Base-Backbone interact. energy: 0.938 local terms energy: -128.514155 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -434.719141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.719141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.512542 (E_RNA) where: Base-Base interactions energy: -310.946 where: short stacking energy: -114.655 Base-Backbone interact. energy: 1.169 local terms energy: -126.735351 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -36.468 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: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -309.349728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.349728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.713951 (E_RNA) where: Base-Base interactions energy: -228.852 where: short stacking energy: -72.899 Base-Backbone interact. energy: 5.957 local terms energy: -94.818845 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -13.077 Dist. restrs. and SS energy: 8.364 (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: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -546.392780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.392780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.650435 (E_RNA) where: Base-Base interactions energy: -384.727 where: short stacking energy: -155.203 Base-Backbone interact. energy: -0.273 local terms energy: -161.649725 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -50.045 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: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -539.991781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.991781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.068029 (E_RNA) where: Base-Base interactions energy: -380.795 where: short stacking energy: -138.465 Base-Backbone interact. energy: -1.172 local terms energy: -158.101381 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -532.382646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.382646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.635431 (E_RNA) where: Base-Base interactions energy: -373.407 where: short stacking energy: -141.905 Base-Backbone interact. energy: -0.002 local terms energy: -159.226939 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -43.988 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: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -524.250440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.250440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.806020 (E_RNA) where: Base-Base interactions energy: -373.228 where: short stacking energy: -148.905 Base-Backbone interact. energy: -0.315 local terms energy: -152.812589 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -527.413715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.413715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.666434 (E_RNA) where: Base-Base interactions energy: -371.884 where: short stacking energy: -149.654 Base-Backbone interact. energy: -0.212 local terms energy: -155.570195 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -47.940 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: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -467.991318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.991318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.244487 (E_RNA) where: Base-Base interactions energy: -341.427 where: short stacking energy: -133.625 Base-Backbone interact. energy: -0.993 local terms energy: -127.825051 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 2.253 (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: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -437.416509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.416509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.574363 (E_RNA) where: Base-Base interactions energy: -315.970 where: short stacking energy: -113.607 Base-Backbone interact. energy: -0.898 local terms energy: -123.705810 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -460.184621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.184621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.185438 (E_RNA) where: Base-Base interactions energy: -328.513 where: short stacking energy: -123.827 Base-Backbone interact. energy: -0.122 local terms energy: -135.550430 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -445.390859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.390859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.037072 (E_RNA) where: Base-Base interactions energy: -331.200 where: short stacking energy: -118.075 Base-Backbone interact. energy: 1.987 local terms energy: -116.824020 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -331.343766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.343766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.321088 (E_RNA) where: Base-Base interactions energy: -226.535 where: short stacking energy: -83.049 Base-Backbone interact. energy: -0.229 local terms energy: -113.557202 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 8.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -548.043965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.043965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.593251 (E_RNA) where: Base-Base interactions energy: -386.807 where: short stacking energy: -153.103 Base-Backbone interact. energy: -0.018 local terms energy: -161.767802 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -549.064767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.064767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.388837 (E_RNA) where: Base-Base interactions energy: -384.892 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.036 local terms energy: -164.461670 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -47.699 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: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -531.315298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.315298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.570139 (E_RNA) where: Base-Base interactions energy: -374.109 where: short stacking energy: -152.037 Base-Backbone interact. energy: 0.781 local terms energy: -158.241463 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -45.213 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: 309 Temperature: 1.050000 Total energy: -539.012468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.012468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.195025 (E_RNA) where: Base-Base interactions energy: -384.661 where: short stacking energy: -151.181 Base-Backbone interact. energy: -0.005 local terms energy: -155.009757 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -523.781994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.781994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.139418 (E_RNA) where: Base-Base interactions energy: -373.910 where: short stacking energy: -140.994 Base-Backbone interact. energy: -0.068 local terms energy: -150.161544 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -488.385889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.385889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.249499 (E_RNA) where: Base-Base interactions energy: -349.564 where: short stacking energy: -132.173 Base-Backbone interact. energy: 1.802 local terms energy: -142.487273 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -453.018219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.018219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.533589 (E_RNA) where: Base-Base interactions energy: -337.182 where: short stacking energy: -129.031 Base-Backbone interact. energy: 0.206 local terms energy: -118.557376 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -434.585830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.585830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.913570 (E_RNA) where: Base-Base interactions energy: -318.792 where: short stacking energy: -109.381 Base-Backbone interact. energy: -0.677 local terms energy: -115.445004 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -30.772 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: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -462.967739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.967739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.147858 (E_RNA) where: Base-Base interactions energy: -333.174 where: short stacking energy: -125.503 Base-Backbone interact. energy: -0.567 local terms energy: -130.407677 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -34.817 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -382.313870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.313870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.700550 (E_RNA) where: Base-Base interactions energy: -272.044 where: short stacking energy: -98.500 Base-Backbone interact. energy: -0.072 local terms energy: -116.584907 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -549.323627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.323627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.499186 (E_RNA) where: Base-Base interactions energy: -391.283 where: short stacking energy: -153.345 Base-Backbone interact. energy: -0.044 local terms energy: -158.172195 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -50.043 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: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -543.599360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.599360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.777005 (E_RNA) where: Base-Base interactions energy: -380.097 where: short stacking energy: -143.807 Base-Backbone interact. energy: -0.014 local terms energy: -163.772045 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -536.268030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.268030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.872266 (E_RNA) where: Base-Base interactions energy: -379.341 where: short stacking energy: -150.092 Base-Backbone interact. energy: -0.303 local terms energy: -157.227739 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -47.428 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: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -532.128867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.128867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.334413 (E_RNA) where: Base-Base interactions energy: -382.933 where: short stacking energy: -150.861 Base-Backbone interact. energy: -0.002 local terms energy: -149.399322 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -48.323 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: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -518.093760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.093760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.389187 (E_RNA) where: Base-Base interactions energy: -367.447 where: short stacking energy: -142.666 Base-Backbone interact. energy: -1.004 local terms energy: -149.938433 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -480.802492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.802492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.525795 (E_RNA) where: Base-Base interactions energy: -349.866 where: short stacking energy: -139.168 Base-Backbone interact. energy: -0.011 local terms energy: -131.648960 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -458.917568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.917568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.126330 (E_RNA) where: Base-Base interactions energy: -341.769 where: short stacking energy: -122.290 Base-Backbone interact. energy: 3.424 local terms energy: -121.780843 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -33.444 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: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -448.280598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.280598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.433194 (E_RNA) where: Base-Base interactions energy: -323.067 where: short stacking energy: -114.805 Base-Backbone interact. energy: -0.637 local terms energy: -126.007633 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -440.933309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.933309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.869952 (E_RNA) where: Base-Base interactions energy: -320.590 where: short stacking energy: -113.362 Base-Backbone interact. energy: -0.224 local terms energy: -122.056191 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: 1.937 (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: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -352.481296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.481296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.296565 (E_RNA) where: Base-Base interactions energy: -249.008 where: short stacking energy: -90.792 Base-Backbone interact. energy: -1.340 local terms energy: -108.063695 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -556.867289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.867289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.957420 (E_RNA) where: Base-Base interactions energy: -392.162 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.003 local terms energy: -164.791690 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -543.477222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.477222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.812367 (E_RNA) where: Base-Base interactions energy: -388.126 where: short stacking energy: -154.458 Base-Backbone interact. energy: -0.005 local terms energy: -155.681888 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -53.047 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: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -530.344905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.344905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.678959 (E_RNA) where: Base-Base interactions energy: -370.549 where: short stacking energy: -145.202 Base-Backbone interact. energy: -0.003 local terms energy: -160.127091 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -48.390 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: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -530.295298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.295298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.773731 (E_RNA) where: Base-Base interactions energy: -377.383 where: short stacking energy: -143.392 Base-Backbone interact. energy: -0.043 local terms energy: -153.347880 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -46.198 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: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -529.963481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.963481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.127660 (E_RNA) where: Base-Base interactions energy: -379.210 where: short stacking energy: -151.959 Base-Backbone interact. energy: -0.000 local terms energy: -150.917519 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -46.016 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: 311 Temperature: 1.150000 Total energy: -453.052271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.052271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.200496 (E_RNA) where: Base-Base interactions energy: -331.486 where: short stacking energy: -119.299 Base-Backbone interact. energy: -1.162 local terms energy: -121.552185 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -466.791281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.791281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.347230 (E_RNA) where: Base-Base interactions energy: -339.680 where: short stacking energy: -124.280 Base-Backbone interact. energy: 1.022 local terms energy: -129.689059 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -37.739 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: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -439.756492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.756492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.141703 (E_RNA) where: Base-Base interactions energy: -320.862 where: short stacking energy: -116.046 Base-Backbone interact. energy: 1.804 local terms energy: -122.084221 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -30.059 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: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -443.234282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.234282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.210634 (E_RNA) where: Base-Base interactions energy: -314.385 where: short stacking energy: -118.153 Base-Backbone interact. energy: 3.712 local terms energy: -136.443236 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -353.926322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.926322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.866360 (E_RNA) where: Base-Base interactions energy: -244.664 where: short stacking energy: -88.862 Base-Backbone interact. energy: -0.021 local terms energy: -117.182063 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 7.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -551.635976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.635976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.755631 (E_RNA) where: Base-Base interactions energy: -393.194 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.009 local terms energy: -158.845690 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -541.541398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.541398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.713025 (E_RNA) where: Base-Base interactions energy: -383.963 where: short stacking energy: -152.811 Base-Backbone interact. energy: -0.005 local terms energy: -157.744619 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -49.143 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: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -524.302825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.302825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.845575 (E_RNA) where: Base-Base interactions energy: -373.684 where: short stacking energy: -141.952 Base-Backbone interact. energy: -0.001 local terms energy: -151.160406 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -48.555 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: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -533.750460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.750460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.941010 (E_RNA) where: Base-Base interactions energy: -374.724 where: short stacking energy: -153.001 Base-Backbone interact. energy: -0.024 local terms energy: -159.193586 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -48.847 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: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -516.149699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.149699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.430832 (E_RNA) where: Base-Base interactions energy: -372.383 where: short stacking energy: -140.029 Base-Backbone interact. energy: -0.027 local terms energy: -144.020463 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -45.867 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: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -468.745471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.745471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.507127 (E_RNA) where: Base-Base interactions energy: -335.194 where: short stacking energy: -126.087 Base-Backbone interact. energy: 2.106 local terms energy: -136.419871 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -39.146 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: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -455.355586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.355586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.227104 (E_RNA) where: Base-Base interactions energy: -327.820 where: short stacking energy: -127.323 Base-Backbone interact. energy: 0.365 local terms energy: -129.537286 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -435.307824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.307824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.529334 (E_RNA) where: Base-Base interactions energy: -319.699 where: short stacking energy: -115.668 Base-Backbone interact. energy: -1.023 local terms energy: -125.807465 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -33.524 Dist. restrs. and SS energy: 11.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -426.378498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.378498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.391797 (E_RNA) where: Base-Base interactions energy: -308.052 where: short stacking energy: -112.507 Base-Backbone interact. energy: 2.656 local terms energy: -123.996252 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 3.013 (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: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -367.652285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.652285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.137507 (E_RNA) where: Base-Base interactions energy: -265.096 where: short stacking energy: -94.144 Base-Backbone interact. energy: -0.138 local terms energy: -115.903723 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 13.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -542.274412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.274412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.414796 (E_RNA) where: Base-Base interactions energy: -377.727 where: short stacking energy: -147.598 Base-Backbone interact. energy: -0.003 local terms energy: -164.684354 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -50.068 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: 313 Temperature: 0.950000 Total energy: -549.332907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.332907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.625671 (E_RNA) where: Base-Base interactions energy: -384.180 where: short stacking energy: -155.751 Base-Backbone interact. energy: -0.001 local terms energy: -165.444668 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -552.200776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.200776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.366651 (E_RNA) where: Base-Base interactions energy: -386.794 where: short stacking energy: -160.184 Base-Backbone interact. energy: -0.240 local terms energy: -165.332226 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -52.121 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: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -524.369997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.369997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.501819 (E_RNA) where: Base-Base interactions energy: -377.277 where: short stacking energy: -147.436 Base-Backbone interact. energy: -0.001 local terms energy: -147.224338 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -47.555 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: 313 Temperature: 1.100000 Total energy: -515.473955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.473955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.819126 (E_RNA) where: Base-Base interactions energy: -382.857 where: short stacking energy: -150.285 Base-Backbone interact. energy: -0.001 local terms energy: -132.961542 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -477.283990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.283990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.852396 (E_RNA) where: Base-Base interactions energy: -343.572 where: short stacking energy: -122.606 Base-Backbone interact. energy: -1.133 local terms energy: -133.147457 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -37.702 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: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -441.566027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.566027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.646812 (E_RNA) where: Base-Base interactions energy: -331.808 where: short stacking energy: -110.954 Base-Backbone interact. energy: 2.990 local terms energy: -116.828680 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -9.495 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 4.081 (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: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -432.102743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.102743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.215192 (E_RNA) where: Base-Base interactions energy: -318.003 where: short stacking energy: -117.537 Base-Backbone interact. energy: 0.043 local terms energy: -115.255143 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -456.444787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.444787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.101376 (E_RNA) where: Base-Base interactions energy: -326.181 where: short stacking energy: -123.388 Base-Backbone interact. energy: 1.228 local terms energy: -132.148974 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -35.245 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: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -348.824583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.824583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.342208 (E_RNA) where: Base-Base interactions energy: -241.333 where: short stacking energy: -90.997 Base-Backbone interact. energy: -0.565 local terms energy: -118.444472 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 11.518 (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: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -549.576890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.576890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.920756 (E_RNA) where: Base-Base interactions energy: -385.709 where: short stacking energy: -152.800 Base-Backbone interact. energy: -0.002 local terms energy: -164.209482 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -51.346 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: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -543.655563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.655563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.021727 (E_RNA) where: Base-Base interactions energy: -384.309 where: short stacking energy: -151.810 Base-Backbone interact. energy: -0.007 local terms energy: -159.704871 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -48.331 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: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -539.580098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.580098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.719191 (E_RNA) where: Base-Base interactions energy: -384.331 where: short stacking energy: -152.405 Base-Backbone interact. energy: -0.002 local terms energy: -155.386760 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -48.312 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: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -525.933870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.933870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.979916 (E_RNA) where: Base-Base interactions energy: -380.271 where: short stacking energy: -145.784 Base-Backbone interact. energy: -0.001 local terms energy: -145.876654 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 0.046 (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: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -533.389151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.389151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.635436 (E_RNA) where: Base-Base interactions energy: -375.868 where: short stacking energy: -144.750 Base-Backbone interact. energy: -0.000 local terms energy: -157.766819 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -452.160545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.160545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.230581 (E_RNA) where: Base-Base interactions energy: -328.373 where: short stacking energy: -121.894 Base-Backbone interact. energy: 0.528 local terms energy: -125.385459 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -414.224371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.224371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.852860 (E_RNA) where: Base-Base interactions energy: -298.867 where: short stacking energy: -106.219 Base-Backbone interact. energy: -1.212 local terms energy: -116.987287 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -435.857027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.857027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.178659 (E_RNA) where: Base-Base interactions energy: -316.494 where: short stacking energy: -122.381 Base-Backbone interact. energy: -0.167 local terms energy: -123.517656 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -430.019475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.019475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.791956 (E_RNA) where: Base-Base interactions energy: -306.060 where: short stacking energy: -109.922 Base-Backbone interact. energy: 3.455 local terms energy: -128.187829 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -383.111370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.111370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.550744 (E_RNA) where: Base-Base interactions energy: -262.530 where: short stacking energy: -86.747 Base-Backbone interact. energy: -0.488 local terms energy: -124.532960 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -21.939 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: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -552.559209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.559209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.962319 (E_RNA) where: Base-Base interactions energy: -392.966 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.031 local terms energy: -159.965548 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -50.412 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: 315 Temperature: 0.950000 Total energy: -546.674058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.674058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.762314 (E_RNA) where: Base-Base interactions energy: -391.852 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.042 local terms energy: -154.867945 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -47.421 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: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -526.374956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.374956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.597117 (E_RNA) where: Base-Base interactions energy: -377.755 where: short stacking energy: -147.919 Base-Backbone interact. energy: -0.002 local terms energy: -148.840671 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -46.301 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: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -528.332969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.332969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.460718 (E_RNA) where: Base-Base interactions energy: -378.054 where: short stacking energy: -143.363 Base-Backbone interact. energy: -0.164 local terms energy: -150.243282 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -48.294 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: 315 Temperature: 1.100000 Total energy: -529.973141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.973141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.392668 (E_RNA) where: Base-Base interactions energy: -372.322 where: short stacking energy: -146.926 Base-Backbone interact. energy: 0.213 local terms energy: -158.284111 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -425.676892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.676892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.221390 (E_RNA) where: Base-Base interactions energy: -304.422 where: short stacking energy: -111.518 Base-Backbone interact. energy: -1.311 local terms energy: -126.743011 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.254 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -465.950658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.950658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.437852 (E_RNA) where: Base-Base interactions energy: -344.520 where: short stacking energy: -122.826 Base-Backbone interact. energy: -0.572 local terms energy: -121.345837 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -432.625329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.625329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.400496 (E_RNA) where: Base-Base interactions energy: -320.576 where: short stacking energy: -117.772 Base-Backbone interact. energy: 0.478 local terms energy: -114.302740 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -9.940 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -429.439996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.439996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.747290 (E_RNA) where: Base-Base interactions energy: -322.642 where: short stacking energy: -119.078 Base-Backbone interact. energy: 3.891 local terms energy: -112.996983 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -30.298 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -369.979783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.979783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.332712 (E_RNA) where: Base-Base interactions energy: -268.722 where: short stacking energy: -89.259 Base-Backbone interact. energy: 0.041 local terms energy: -108.651854 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -30.180 Dist. restrs. and SS energy: 7.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -552.270142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.270142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.533149 (E_RNA) where: Base-Base interactions energy: -393.152 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.001 local terms energy: -159.379552 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -46.711 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: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -542.742284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.742284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.054172 (E_RNA) where: Base-Base interactions energy: -384.689 where: short stacking energy: -150.843 Base-Backbone interact. energy: -0.009 local terms energy: -158.564991 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.312 (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: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -532.942364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.942364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.590495 (E_RNA) where: Base-Base interactions energy: -384.435 where: short stacking energy: -152.379 Base-Backbone interact. energy: -0.002 local terms energy: -149.153349 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -49.039 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: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -525.254827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.254827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.349018 (E_RNA) where: Base-Base interactions energy: -379.111 where: short stacking energy: -149.888 Base-Backbone interact. energy: -0.002 local terms energy: -146.236544 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -47.849 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: 316 Temperature: 1.100000 Total energy: -513.085448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.085448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.554047 (E_RNA) where: Base-Base interactions energy: -359.915 where: short stacking energy: -137.578 Base-Backbone interact. energy: -0.043 local terms energy: -153.596196 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -43.847 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: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -456.061068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.061068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.149922 (E_RNA) where: Base-Base interactions energy: -332.968 where: short stacking energy: -126.591 Base-Backbone interact. energy: -0.682 local terms energy: -125.499259 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 3.089 (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: 316 Temperature: 1.200000 Total energy: -462.282539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.282539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.283192 (E_RNA) where: Base-Base interactions energy: -336.301 where: short stacking energy: -121.467 Base-Backbone interact. energy: 0.224 local terms energy: -128.206337 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -447.212931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.212931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.555802 (E_RNA) where: Base-Base interactions energy: -324.528 where: short stacking energy: -112.154 Base-Backbone interact. energy: 0.860 local terms energy: -123.888540 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -444.025173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.025173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.474737 (E_RNA) where: Base-Base interactions energy: -315.952 where: short stacking energy: -121.310 Base-Backbone interact. energy: 0.564 local terms energy: -133.819659 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.733 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -368.899413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.899413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.822751 (E_RNA) where: Base-Base interactions energy: -275.370 where: short stacking energy: -97.810 Base-Backbone interact. energy: -0.451 local terms energy: -98.001957 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -537.848330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.848330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.974630 (E_RNA) where: Base-Base interactions energy: -378.763 where: short stacking energy: -145.579 Base-Backbone interact. energy: -0.001 local terms energy: -159.210520 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -49.794 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: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -542.247596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.247596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.519246 (E_RNA) where: Base-Base interactions energy: -387.403 where: short stacking energy: -151.922 Base-Backbone interact. energy: -0.003 local terms energy: -155.113310 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -535.260126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.260126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.436992 (E_RNA) where: Base-Base interactions energy: -380.064 where: short stacking energy: -149.632 Base-Backbone interact. energy: -0.581 local terms energy: -154.792386 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -47.918 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: 317 Temperature: 1.050000 Total energy: -522.374336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.374336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.400107 (E_RNA) where: Base-Base interactions energy: -377.906 where: short stacking energy: -148.886 Base-Backbone interact. energy: -0.002 local terms energy: -144.491455 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -521.824827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.824827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.102424 (E_RNA) where: Base-Base interactions energy: -370.795 where: short stacking energy: -149.290 Base-Backbone interact. energy: -0.026 local terms energy: -151.281088 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -454.083563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.083563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.428355 (E_RNA) where: Base-Base interactions energy: -313.237 where: short stacking energy: -106.042 Base-Backbone interact. energy: -0.886 local terms energy: -142.305283 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 2.345 (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: 317 Temperature: 1.200000 Total energy: -439.823393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.823393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.828259 (E_RNA) where: Base-Base interactions energy: -303.568 where: short stacking energy: -117.339 Base-Backbone interact. energy: 0.972 local terms energy: -141.232637 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -32.426 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -451.140106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.140106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.247448 (E_RNA) where: Base-Base interactions energy: -321.742 where: short stacking energy: -118.532 Base-Backbone interact. energy: -0.458 local terms energy: -130.047659 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -427.509898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.509898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.924446 (E_RNA) where: Base-Base interactions energy: -306.902 where: short stacking energy: -114.153 Base-Backbone interact. energy: -0.432 local terms energy: -126.590428 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -385.278378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.278378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.646723 (E_RNA) where: Base-Base interactions energy: -284.622 where: short stacking energy: -107.121 Base-Backbone interact. energy: 0.300 local terms energy: -111.324977 where: bonds (distance) C4'-P energy: -11.259 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 10.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -551.287309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.287309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.322762 (E_RNA) where: Base-Base interactions energy: -395.501 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.005 local terms energy: -155.931773 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -557.864739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.864739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.254947 (E_RNA) where: Base-Base interactions energy: -394.787 where: short stacking energy: -159.080 Base-Backbone interact. energy: -0.001 local terms energy: -163.467153 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -47.612 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: 318 Temperature: 1.000000 Total energy: -541.854106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.854106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.579010 (E_RNA) where: Base-Base interactions energy: -380.908 where: short stacking energy: -151.518 Base-Backbone interact. energy: -0.012 local terms energy: -161.658832 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -49.375 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: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -535.501011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.501011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.335660 (E_RNA) where: Base-Base interactions energy: -378.241 where: short stacking energy: -146.330 Base-Backbone interact. energy: -0.006 local terms energy: -158.088503 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -518.613353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.613353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.935325 (E_RNA) where: Base-Base interactions energy: -369.614 where: short stacking energy: -147.557 Base-Backbone interact. energy: -0.003 local terms energy: -149.318232 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -468.994876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.994876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.185538 (E_RNA) where: Base-Base interactions energy: -319.998 where: short stacking energy: -117.276 Base-Backbone interact. energy: -0.072 local terms energy: -151.115340 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -450.068953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.068953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.414788 (E_RNA) where: Base-Base interactions energy: -321.181 where: short stacking energy: -112.274 Base-Backbone interact. energy: 0.490 local terms energy: -130.982716 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -418.620404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.620404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.289985 (E_RNA) where: Base-Base interactions energy: -302.374 where: short stacking energy: -107.939 Base-Backbone interact. energy: -0.249 local terms energy: -119.667288 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -4.421 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -428.408069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.408069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.372231 (E_RNA) where: Base-Base interactions energy: -306.928 where: short stacking energy: -107.360 Base-Backbone interact. energy: 0.162 local terms energy: -123.605897 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -425.507729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.507729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.810386 (E_RNA) where: Base-Base interactions energy: -299.540 where: short stacking energy: -103.294 Base-Backbone interact. energy: 1.181 local terms energy: -130.450583 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -548.445487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.445487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.707841 (E_RNA) where: Base-Base interactions energy: -384.051 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.003 local terms energy: -165.262717 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -546.370251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.370251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.670153 (E_RNA) where: Base-Base interactions energy: -393.036 where: short stacking energy: -159.901 Base-Backbone interact. energy: -0.003 local terms energy: -153.630783 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -50.096 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: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -538.069707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.069707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.438268 (E_RNA) where: Base-Base interactions energy: -380.074 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.291 local terms energy: -158.073406 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -49.231 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: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -533.070798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.070798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.239737 (E_RNA) where: Base-Base interactions energy: -371.377 where: short stacking energy: -146.256 Base-Backbone interact. energy: -0.409 local terms energy: -161.453490 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -518.097933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.097933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.221392 (E_RNA) where: Base-Base interactions energy: -368.385 where: short stacking energy: -143.830 Base-Backbone interact. energy: -0.002 local terms energy: -149.834720 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -47.846 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: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -472.569954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.569954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.280712 (E_RNA) where: Base-Base interactions energy: -335.208 where: short stacking energy: -122.608 Base-Backbone interact. energy: -1.351 local terms energy: -136.721679 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -34.561 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: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -463.894902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.894902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.376179 (E_RNA) where: Base-Base interactions energy: -324.047 where: short stacking energy: -117.414 Base-Backbone interact. energy: -0.401 local terms energy: -140.927881 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -427.743612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.743612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.018262 (E_RNA) where: Base-Base interactions energy: -313.775 where: short stacking energy: -117.197 Base-Backbone interact. energy: 0.427 local terms energy: -117.669704 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -425.494334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.494334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.227717 (E_RNA) where: Base-Base interactions energy: -295.856 where: short stacking energy: -116.116 Base-Backbone interact. energy: -0.541 local terms energy: -134.830636 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -395.159100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.159100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.281793 (E_RNA) where: Base-Base interactions energy: -292.580 where: short stacking energy: -109.135 Base-Backbone interact. energy: 0.318 local terms energy: -104.020029 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -29.436 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -551.850894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.850894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.962942 (E_RNA) where: Base-Base interactions energy: -391.333 where: short stacking energy: -157.038 Base-Backbone interact. energy: -0.041 local terms energy: -160.946708 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -536.301861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.301861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.715423 (E_RNA) where: Base-Base interactions energy: -378.680 where: short stacking energy: -153.414 Base-Backbone interact. energy: -0.733 local terms energy: -157.302652 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -48.686 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: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -531.358550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.358550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.689362 (E_RNA) where: Base-Base interactions energy: -379.722 where: short stacking energy: -149.575 Base-Backbone interact. energy: -0.004 local terms energy: -151.963388 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -47.582 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: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -529.554425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.554425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.672558 (E_RNA) where: Base-Base interactions energy: -377.895 where: short stacking energy: -146.118 Base-Backbone interact. energy: -0.280 local terms energy: -151.653035 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -517.673580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.673580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.219415 (E_RNA) where: Base-Base interactions energy: -369.927 where: short stacking energy: -144.026 Base-Backbone interact. energy: -0.000 local terms energy: -148.291739 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -41.915 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -473.969641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.969641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.043753 (E_RNA) where: Base-Base interactions energy: -343.904 where: short stacking energy: -128.869 Base-Backbone interact. energy: 0.967 local terms energy: -135.106418 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -463.265507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.265507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.462284 (E_RNA) where: Base-Base interactions energy: -330.582 where: short stacking energy: -129.060 Base-Backbone interact. energy: -1.160 local terms energy: -135.719625 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -439.857720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.857720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.251546 (E_RNA) where: Base-Base interactions energy: -307.375 where: short stacking energy: -108.635 Base-Backbone interact. energy: -0.537 local terms energy: -133.339688 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -418.639668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.639668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.241990 (E_RNA) where: Base-Base interactions energy: -302.966 where: short stacking energy: -109.966 Base-Backbone interact. energy: 0.865 local terms energy: -118.141466 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -422.424826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.424826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.381514 (E_RNA) where: Base-Base interactions energy: -305.332 where: short stacking energy: -106.608 Base-Backbone interact. energy: -0.576 local terms energy: -120.474087 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -38.693 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: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -557.561200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.561200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.815034 (E_RNA) where: Base-Base interactions energy: -391.372 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.005 local terms energy: -166.438056 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -542.186155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.186155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.579915 (E_RNA) where: Base-Base interactions energy: -377.193 where: short stacking energy: -149.403 Base-Backbone interact. energy: -0.001 local terms energy: -165.385603 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -47.935 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: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -530.018662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.018662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.191985 (E_RNA) where: Base-Base interactions energy: -373.491 where: short stacking energy: -144.827 Base-Backbone interact. energy: -0.019 local terms energy: -156.681958 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -44.365 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: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -541.335899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.335899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.009198 (E_RNA) where: Base-Base interactions energy: -380.390 where: short stacking energy: -156.994 Base-Backbone interact. energy: -0.001 local terms energy: -161.809268 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -517.157499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.157499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.269580 (E_RNA) where: Base-Base interactions energy: -371.558 where: short stacking energy: -145.903 Base-Backbone interact. energy: -0.576 local terms energy: -145.135768 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -48.846 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: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -470.015560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.015560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.184259 (E_RNA) where: Base-Base interactions energy: -335.542 where: short stacking energy: -120.933 Base-Backbone interact. energy: 1.063 local terms energy: -136.705404 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -459.486659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.486659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.341787 (E_RNA) where: Base-Base interactions energy: -325.515 where: short stacking energy: -121.947 Base-Backbone interact. energy: -1.006 local terms energy: -134.820182 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -421.054334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.054334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.375334 (E_RNA) where: Base-Base interactions energy: -301.587 where: short stacking energy: -106.382 Base-Backbone interact. energy: 0.886 local terms energy: -122.674246 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 2.321 (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: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -423.315576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.315576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.938392 (E_RNA) where: Base-Base interactions energy: -288.644 where: short stacking energy: -103.385 Base-Backbone interact. energy: -1.389 local terms energy: -134.904551 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -397.903841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.903841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.818696 (E_RNA) where: Base-Base interactions energy: -280.508 where: short stacking energy: -108.133 Base-Backbone interact. energy: -0.814 local terms energy: -120.496287 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -543.704837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.704837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.746495 (E_RNA) where: Base-Base interactions energy: -383.200 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.002 local terms energy: -160.544630 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -46.829 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: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -541.360443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.360443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.919136 (E_RNA) where: Base-Base interactions energy: -384.322 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.001 local terms energy: -158.838245 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -535.321756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.321756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.538029 (E_RNA) where: Base-Base interactions energy: -382.347 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.005 local terms energy: -153.186159 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -48.026 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: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -526.982734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.982734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.136548 (E_RNA) where: Base-Base interactions energy: -376.344 where: short stacking energy: -144.733 Base-Backbone interact. energy: -0.018 local terms energy: -150.774405 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -45.093 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: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -522.482890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.482890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.803444 (E_RNA) where: Base-Base interactions energy: -364.871 where: short stacking energy: -144.734 Base-Backbone interact. energy: -0.007 local terms energy: -158.268687 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.321 (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: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -482.842995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.842995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.245529 (E_RNA) where: Base-Base interactions energy: -347.088 where: short stacking energy: -133.123 Base-Backbone interact. energy: 1.442 local terms energy: -137.600254 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -34.392 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: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -436.038126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.038126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.832304 (E_RNA) where: Base-Base interactions energy: -321.590 where: short stacking energy: -119.884 Base-Backbone interact. energy: -0.631 local terms energy: -115.611484 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -449.142177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.142177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.737391 (E_RNA) where: Base-Base interactions energy: -339.730 where: short stacking energy: -129.030 Base-Backbone interact. energy: -0.006 local terms energy: -111.001130 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -422.434912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.434912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.214020 (E_RNA) where: Base-Base interactions energy: -310.140 where: short stacking energy: -105.668 Base-Backbone interact. energy: 0.215 local terms energy: -114.713789 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -416.658399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.658399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.221943 (E_RNA) where: Base-Base interactions energy: -306.587 where: short stacking energy: -112.929 Base-Backbone interact. energy: -1.352 local terms energy: -113.282483 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -544.933238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.933238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.400087 (E_RNA) where: Base-Base interactions energy: -389.547 where: short stacking energy: -150.762 Base-Backbone interact. energy: -0.002 local terms energy: -156.936644 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -553.584608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.584608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.627763 (E_RNA) where: Base-Base interactions energy: -387.896 where: short stacking energy: -154.202 Base-Backbone interact. energy: -0.029 local terms energy: -165.702673 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -540.910493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.910493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.533565 (E_RNA) where: Base-Base interactions energy: -381.042 where: short stacking energy: -155.880 Base-Backbone interact. energy: -0.001 local terms energy: -160.490702 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -533.502950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.502950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.091230 (E_RNA) where: Base-Base interactions energy: -367.867 where: short stacking energy: -146.032 Base-Backbone interact. energy: -0.003 local terms energy: -166.669297 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -509.536059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.536059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.793159 (E_RNA) where: Base-Base interactions energy: -375.920 where: short stacking energy: -146.491 Base-Backbone interact. energy: -0.171 local terms energy: -133.701406 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -489.714086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.714086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.927874 (E_RNA) where: Base-Base interactions energy: -355.640 where: short stacking energy: -133.119 Base-Backbone interact. energy: 3.752 local terms energy: -138.039053 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -32.749 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: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -451.968403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.968403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.120464 (E_RNA) where: Base-Base interactions energy: -324.771 where: short stacking energy: -122.450 Base-Backbone interact. energy: 0.025 local terms energy: -130.374385 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -420.294015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.294015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.874270 (E_RNA) where: Base-Base interactions energy: -306.465 where: short stacking energy: -110.514 Base-Backbone interact. energy: 0.370 local terms energy: -115.778694 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -442.882187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.882187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.465387 (E_RNA) where: Base-Base interactions energy: -334.753 where: short stacking energy: -127.514 Base-Backbone interact. energy: -1.028 local terms energy: -109.685218 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -403.585128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.585128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.215856 (E_RNA) where: Base-Base interactions energy: -289.973 where: short stacking energy: -108.486 Base-Backbone interact. energy: 0.365 local terms energy: -118.607794 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -27.380 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -547.124441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.124441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.336660 (E_RNA) where: Base-Base interactions energy: -387.442 where: short stacking energy: -151.834 Base-Backbone interact. energy: -0.003 local terms energy: -159.891566 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -46.480 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: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -534.909922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.909922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.031563 (E_RNA) where: Base-Base interactions energy: -373.285 where: short stacking energy: -143.430 Base-Backbone interact. energy: -0.599 local terms energy: -161.148239 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -546.195012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.195012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.750248 (E_RNA) where: Base-Base interactions energy: -382.356 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.082 local terms energy: -164.312330 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -50.767 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: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -527.505172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.505172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.802582 (E_RNA) where: Base-Base interactions energy: -370.949 where: short stacking energy: -145.698 Base-Backbone interact. energy: -0.212 local terms energy: -156.642010 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -47.005 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: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -525.625611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.625611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.860439 (E_RNA) where: Base-Base interactions energy: -374.863 where: short stacking energy: -143.336 Base-Backbone interact. energy: -0.001 local terms energy: -150.996727 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -48.178 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: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -474.952182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.952182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.929200 (E_RNA) where: Base-Base interactions energy: -340.111 where: short stacking energy: -122.648 Base-Backbone interact. energy: -1.158 local terms energy: -137.659831 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 3.977 (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: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -426.792991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.792991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.585275 (E_RNA) where: Base-Base interactions energy: -316.959 where: short stacking energy: -121.529 Base-Backbone interact. energy: 0.297 local terms energy: -113.923535 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -28.906 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: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -438.676597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.676597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.726500 (E_RNA) where: Base-Base interactions energy: -311.088 where: short stacking energy: -114.735 Base-Backbone interact. energy: 1.095 local terms energy: -129.733272 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -33.153 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: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -425.837948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.837948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.386651 (E_RNA) where: Base-Base interactions energy: -306.806 where: short stacking energy: -113.898 Base-Backbone interact. energy: -0.299 local terms energy: -125.281731 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -445.593039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.593039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.714210 (E_RNA) where: Base-Base interactions energy: -319.507 where: short stacking energy: -124.628 Base-Backbone interact. energy: 2.808 local terms energy: -130.015427 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -34.523 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: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -549.191663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.191663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.588281 (E_RNA) where: Base-Base interactions energy: -378.975 where: short stacking energy: -151.684 Base-Backbone interact. energy: -0.006 local terms energy: -170.607891 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -49.266 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: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -556.513425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.513425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.837588 (E_RNA) where: Base-Base interactions energy: -388.184 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.477 local terms energy: -168.175744 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -53.075 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: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -528.726239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.726239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.866538 (E_RNA) where: Base-Base interactions energy: -368.728 where: short stacking energy: -144.456 Base-Backbone interact. energy: -0.013 local terms energy: -160.126201 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -48.225 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: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -534.343879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.343879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.771587 (E_RNA) where: Base-Base interactions energy: -378.707 where: short stacking energy: -149.279 Base-Backbone interact. energy: -0.422 local terms energy: -155.643336 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -48.381 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: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -527.744670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.744670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.097772 (E_RNA) where: Base-Base interactions energy: -379.226 where: short stacking energy: -151.239 Base-Backbone interact. energy: -0.001 local terms energy: -148.870738 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -49.061 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: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -500.592564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.592564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.870234 (E_RNA) where: Base-Base interactions energy: -361.247 where: short stacking energy: -135.430 Base-Backbone interact. energy: -1.912 local terms energy: -137.710552 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -32.402 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: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -420.078199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.078199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.029566 (E_RNA) where: Base-Base interactions energy: -306.677 where: short stacking energy: -111.252 Base-Backbone interact. energy: -1.321 local terms energy: -114.030817 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -460.284365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.284365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.038668 (E_RNA) where: Base-Base interactions energy: -340.290 where: short stacking energy: -130.714 Base-Backbone interact. energy: -1.253 local terms energy: -120.496108 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -413.742186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.742186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.648358 (E_RNA) where: Base-Base interactions energy: -309.587 where: short stacking energy: -114.215 Base-Backbone interact. energy: -0.797 local terms energy: -104.264336 where: bonds (distance) C4'-P energy: -9.392 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -424.866217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.866217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.996862 (E_RNA) where: Base-Base interactions energy: -299.164 where: short stacking energy: -117.149 Base-Backbone interact. energy: 0.315 local terms energy: -127.148338 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -34.798 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: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -547.705336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.705336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.962551 (E_RNA) where: Base-Base interactions energy: -390.459 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.240 local terms energy: -157.263727 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -46.882 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: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -544.220849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.220849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.634046 (E_RNA) where: Base-Base interactions energy: -383.722 where: short stacking energy: -156.689 Base-Backbone interact. energy: -0.017 local terms energy: -160.894841 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -51.446 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: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -541.037933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.037933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.239577 (E_RNA) where: Base-Base interactions energy: -375.709 where: short stacking energy: -145.810 Base-Backbone interact. energy: -0.000 local terms energy: -165.529919 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -50.030 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: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -519.795119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.795119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.141680 (E_RNA) where: Base-Base interactions energy: -368.112 where: short stacking energy: -145.469 Base-Backbone interact. energy: 0.014 local terms energy: -152.043528 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -527.045878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.045878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.349202 (E_RNA) where: Base-Base interactions energy: -377.727 where: short stacking energy: -142.818 Base-Backbone interact. energy: -0.006 local terms energy: -149.616006 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -468.645468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.645468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.485578 (E_RNA) where: Base-Base interactions energy: -342.573 where: short stacking energy: -135.198 Base-Backbone interact. energy: -0.218 local terms energy: -129.695028 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -37.340 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: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -459.331853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.331853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.899822 (E_RNA) where: Base-Base interactions energy: -322.002 where: short stacking energy: -116.967 Base-Backbone interact. energy: -0.325 local terms energy: -137.572314 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -37.828 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: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -427.842670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.842670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.282407 (E_RNA) where: Base-Base interactions energy: -315.561 where: short stacking energy: -115.559 Base-Backbone interact. energy: -0.192 local terms energy: -118.528899 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -30.436 Dist. restrs. and SS energy: 6.440 (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: 326 Temperature: 1.300000 Total energy: -415.421854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.421854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.714421 (E_RNA) where: Base-Base interactions energy: -297.956 where: short stacking energy: -100.821 Base-Backbone interact. energy: -0.638 local terms energy: -121.119917 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -29.990 Dist. restrs. and SS energy: 4.293 (S_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: 326 Temperature: 1.350000 Total energy: -395.412543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.412543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.357267 (E_RNA) where: Base-Base interactions energy: -298.497 where: short stacking energy: -105.578 Base-Backbone interact. energy: 1.129 local terms energy: -100.989873 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -544.375371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.375371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.588157 (E_RNA) where: Base-Base interactions energy: -391.900 where: short stacking energy: -152.958 Base-Backbone interact. energy: -0.315 local terms energy: -152.372666 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -48.835 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: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -548.029076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.029076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.517155 (E_RNA) where: Base-Base interactions energy: -372.675 where: short stacking energy: -148.046 Base-Backbone interact. energy: -0.001 local terms energy: -175.841407 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -49.103 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: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -535.502216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.502216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.710699 (E_RNA) where: Base-Base interactions energy: -373.751 where: short stacking energy: -148.983 Base-Backbone interact. energy: -0.042 local terms energy: -161.917421 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -46.244 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: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -532.813374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.813374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.092495 (E_RNA) where: Base-Base interactions energy: -382.531 where: short stacking energy: -148.791 Base-Backbone interact. energy: -0.156 local terms energy: -150.676673 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -520.603512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.603512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.672605 (E_RNA) where: Base-Base interactions energy: -372.084 where: short stacking energy: -144.745 Base-Backbone interact. energy: -0.101 local terms energy: -148.487302 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -47.948 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: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -463.548821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.548821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.549915 (E_RNA) where: Base-Base interactions energy: -331.736 where: short stacking energy: -125.526 Base-Backbone interact. energy: 1.192 local terms energy: -137.199969 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 4.001 (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: 327 Temperature: 1.200000 Total energy: -445.302825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.302825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.456661 (E_RNA) where: Base-Base interactions energy: -320.020 where: short stacking energy: -115.237 Base-Backbone interact. energy: -1.039 local terms energy: -129.397993 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -460.111172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.111172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.045417 (E_RNA) where: Base-Base interactions energy: -329.026 where: short stacking energy: -123.551 Base-Backbone interact. energy: -1.386 local terms energy: -130.633921 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -397.108589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.108589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.746378 (E_RNA) where: Base-Base interactions energy: -298.775 where: short stacking energy: -98.743 Base-Backbone interact. energy: 0.059 local terms energy: -104.030461 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -392.453640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.453640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.200427 (E_RNA) where: Base-Base interactions energy: -279.600 where: short stacking energy: -98.811 Base-Backbone interact. energy: -0.191 local terms energy: -114.408693 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -27.934 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: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -547.714164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.714164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.802397 (E_RNA) where: Base-Base interactions energy: -387.659 where: short stacking energy: -151.053 Base-Backbone interact. energy: -0.001 local terms energy: -161.152731 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.088 (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: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -544.097957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.097957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.418181 (E_RNA) where: Base-Base interactions energy: -382.724 where: short stacking energy: -153.132 Base-Backbone interact. energy: -0.031 local terms energy: -161.849952 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -536.607897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.607897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.868527 (E_RNA) where: Base-Base interactions energy: -377.114 where: short stacking energy: -154.075 Base-Backbone interact. energy: -0.081 local terms energy: -159.673082 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -524.976272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.976272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.345203 (E_RNA) where: Base-Base interactions energy: -375.164 where: short stacking energy: -153.907 Base-Backbone interact. energy: -0.004 local terms energy: -150.177565 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -46.672 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: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -518.730366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.730366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.008956 (E_RNA) where: Base-Base interactions energy: -367.303 where: short stacking energy: -142.920 Base-Backbone interact. energy: -0.440 local terms energy: -151.265898 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -41.560 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: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -465.492788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.492788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.739983 (E_RNA) where: Base-Base interactions energy: -334.652 where: short stacking energy: -123.809 Base-Backbone interact. energy: -1.180 local terms energy: -131.907908 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -477.880801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.880801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.071772 (E_RNA) where: Base-Base interactions energy: -345.839 where: short stacking energy: -122.513 Base-Backbone interact. energy: 0.216 local terms energy: -132.448687 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -35.932 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: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -443.557742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.557742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.196074 (E_RNA) where: Base-Base interactions energy: -324.743 where: short stacking energy: -117.270 Base-Backbone interact. energy: 0.549 local terms energy: -125.002315 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. 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: -385.222330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.222330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.950585 (E_RNA) where: Base-Base interactions energy: -271.144 where: short stacking energy: -96.586 Base-Backbone interact. energy: -0.489 local terms energy: -119.317610 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 5.728 (S_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: 328 Temperature: 1.350000 Total energy: -374.991708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.991708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.509526 (E_RNA) where: Base-Base interactions energy: -266.362 where: short stacking energy: -103.375 Base-Backbone interact. energy: 1.306 local terms energy: -115.453679 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 5.518 (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: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -555.787627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.787627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.136060 (E_RNA) where: Base-Base interactions energy: -399.735 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.001 local terms energy: -156.399414 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -48.847 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: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -533.386644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.386644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.548343 (E_RNA) where: Base-Base interactions energy: -383.055 where: short stacking energy: -150.295 Base-Backbone interact. energy: 0.104 local terms energy: -150.597055 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -534.324407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.324407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.569168 (E_RNA) where: Base-Base interactions energy: -374.234 where: short stacking energy: -144.299 Base-Backbone interact. energy: -0.009 local terms energy: -160.326668 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -45.649 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: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -534.932848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.932848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.109129 (E_RNA) where: Base-Base interactions energy: -374.156 where: short stacking energy: -152.076 Base-Backbone interact. energy: -0.041 local terms energy: -160.912013 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -47.943 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: 329 Temperature: 1.100000 Total energy: -521.407954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.407954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.634890 (E_RNA) where: Base-Base interactions energy: -370.387 where: short stacking energy: -147.190 Base-Backbone interact. energy: -0.282 local terms energy: -150.966242 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -47.192 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: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -484.563038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.563038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.426110 (E_RNA) where: Base-Base interactions energy: -347.858 where: short stacking energy: -125.903 Base-Backbone interact. energy: -1.098 local terms energy: -136.469823 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -458.457244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.457244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.953920 (E_RNA) where: Base-Base interactions energy: -335.938 where: short stacking energy: -128.723 Base-Backbone interact. energy: 1.041 local terms energy: -125.056838 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -35.297 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: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -458.052844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.052844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.573233 (E_RNA) where: Base-Base interactions energy: -328.253 where: short stacking energy: -117.631 Base-Backbone interact. energy: 1.122 local terms energy: -134.441399 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -384.210893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.210893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.379469 (E_RNA) where: Base-Base interactions energy: -269.220 where: short stacking energy: -89.167 Base-Backbone interact. energy: -0.059 local terms energy: -124.100193 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 9.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -397.136374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.136374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.122488 (E_RNA) where: Base-Base interactions energy: -285.853 where: short stacking energy: -98.378 Base-Backbone interact. energy: -0.124 local terms energy: -114.146044 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -542.071122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.071122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.359606 (E_RNA) where: Base-Base interactions energy: -382.449 where: short stacking energy: -153.250 Base-Backbone interact. energy: -0.001 local terms energy: -159.910023 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -543.437205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.437205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.650311 (E_RNA) where: Base-Base interactions energy: -390.714 where: short stacking energy: -159.780 Base-Backbone interact. energy: -0.100 local terms energy: -152.835766 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -51.825 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -540.839177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.839177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.031501 (E_RNA) where: Base-Base interactions energy: -380.563 where: short stacking energy: -149.602 Base-Backbone interact. energy: -0.001 local terms energy: -160.466955 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -521.863281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.863281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.748102 (E_RNA) where: Base-Base interactions energy: -374.560 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.133 local terms energy: -148.055566 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -49.455 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: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -525.302081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.302081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.495404 (E_RNA) where: Base-Base interactions energy: -373.098 where: short stacking energy: -145.320 Base-Backbone interact. energy: -0.007 local terms energy: -152.389988 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -472.037751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.037751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.269993 (E_RNA) where: Base-Base interactions energy: -336.020 where: short stacking energy: -120.327 Base-Backbone interact. energy: -0.538 local terms energy: -136.712645 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -38.759 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: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -428.573974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.573974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.477112 (E_RNA) where: Base-Base interactions energy: -312.345 where: short stacking energy: -110.534 Base-Backbone interact. energy: 1.251 local terms energy: -118.382477 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -403.400296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.400296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.092265 (E_RNA) where: Base-Base interactions energy: -293.525 where: short stacking energy: -113.228 Base-Backbone interact. energy: -0.861 local terms energy: -116.705766 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 7.692 (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: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -386.214572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.214572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.437238 (E_RNA) where: Base-Base interactions energy: -282.307 where: short stacking energy: -99.044 Base-Backbone interact. energy: -0.619 local terms energy: -107.521910 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -387.217060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.217060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.298838 (E_RNA) where: Base-Base interactions energy: -282.203 where: short stacking energy: -107.259 Base-Backbone interact. energy: 2.028 local terms energy: -115.253795 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 8.082 (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: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -547.373342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.373342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.746867 (E_RNA) where: Base-Base interactions energy: -389.749 where: short stacking energy: -155.490 Base-Backbone interact. energy: -0.516 local terms energy: -157.711383 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -552.600724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.600724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.898581 (E_RNA) where: Base-Base interactions energy: -390.563 where: short stacking energy: -155.081 Base-Backbone interact. energy: -0.001 local terms energy: -162.334523 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -533.159642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.159642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.390099 (E_RNA) where: Base-Base interactions energy: -369.528 where: short stacking energy: -142.960 Base-Backbone interact. energy: -0.000 local terms energy: -163.862149 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.123 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: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -531.794388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.794388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.979509 (E_RNA) where: Base-Base interactions energy: -378.591 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.576 local terms energy: -152.812765 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -47.499 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: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -523.524255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.524255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.680566 (E_RNA) where: Base-Base interactions energy: -378.137 where: short stacking energy: -148.581 Base-Backbone interact. energy: -0.450 local terms energy: -145.093657 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -48.948 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: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -471.731300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.731300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.196629 (E_RNA) where: Base-Base interactions energy: -343.873 where: short stacking energy: -135.570 Base-Backbone interact. energy: -1.885 local terms energy: -127.438583 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -451.461789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.461789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.864874 (E_RNA) where: Base-Base interactions energy: -315.931 where: short stacking energy: -116.234 Base-Backbone interact. energy: 0.409 local terms energy: -140.343235 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -403.052449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.052449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.043048 (E_RNA) where: Base-Base interactions energy: -289.480 where: short stacking energy: -107.784 Base-Backbone interact. energy: -0.277 local terms energy: -117.285621 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -433.159558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.159558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.943927 (E_RNA) where: Base-Base interactions energy: -312.008 where: short stacking energy: -117.491 Base-Backbone interact. energy: -0.687 local terms energy: -124.107298 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -366.894053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.894053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.579513 (E_RNA) where: Base-Base interactions energy: -265.968 where: short stacking energy: -86.280 Base-Backbone interact. energy: -0.809 local terms energy: -107.802597 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 7.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -550.397432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.397432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.459462 (E_RNA) where: Base-Base interactions energy: -391.470 where: short stacking energy: -160.756 Base-Backbone interact. energy: -0.249 local terms energy: -158.739877 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -51.389 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: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -537.458259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.458259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.813256 (E_RNA) where: Base-Base interactions energy: -374.652 where: short stacking energy: -147.320 Base-Backbone interact. energy: -0.002 local terms energy: -163.159533 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -46.141 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: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -542.287232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.287232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.486679 (E_RNA) where: Base-Base interactions energy: -379.215 where: short stacking energy: -152.074 Base-Backbone interact. energy: -0.002 local terms energy: -163.269368 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -49.412 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: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -517.628277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.628277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.879205 (E_RNA) where: Base-Base interactions energy: -361.062 where: short stacking energy: -133.811 Base-Backbone interact. energy: -0.001 local terms energy: -156.816109 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -518.628154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.628154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.712591 (E_RNA) where: Base-Base interactions energy: -360.245 where: short stacking energy: -132.250 Base-Backbone interact. energy: -0.001 local terms energy: -158.466686 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -460.170543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.170543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.772918 (E_RNA) where: Base-Base interactions energy: -341.706 where: short stacking energy: -129.379 Base-Backbone interact. energy: 0.375 local terms energy: -120.442182 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 1.602 (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: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -449.050547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.050547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.592591 (E_RNA) where: Base-Base interactions energy: -326.990 where: short stacking energy: -117.620 Base-Backbone interact. energy: 1.491 local terms energy: -125.093111 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -31.056 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -400.617975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.617975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.582461 (E_RNA) where: Base-Base interactions energy: -277.329 where: short stacking energy: -103.416 Base-Backbone interact. energy: -0.465 local terms energy: -126.788691 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -425.659949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.659949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.841078 (E_RNA) where: Base-Base interactions energy: -301.097 where: short stacking energy: -109.786 Base-Backbone interact. energy: -1.620 local terms energy: -126.217438 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -378.281095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.281095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.920982 (E_RNA) where: Base-Base interactions energy: -284.697 where: short stacking energy: -101.480 Base-Backbone interact. energy: 0.587 local terms energy: -98.035322 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -30.176 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -555.084404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.084404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.332140 (E_RNA) where: Base-Base interactions energy: -395.169 where: short stacking energy: -156.271 Base-Backbone interact. energy: -0.001 local terms energy: -160.161827 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -48.068 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: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -536.197796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.197796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.538232 (E_RNA) where: Base-Base interactions energy: -370.378 where: short stacking energy: -147.242 Base-Backbone interact. energy: -0.474 local terms energy: -165.686148 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -540.308343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.308343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.671638 (E_RNA) where: Base-Base interactions energy: -384.874 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.042 local terms energy: -155.755303 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -46.188 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: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -517.313187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.313187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.872354 (E_RNA) where: Base-Base interactions energy: -361.792 where: short stacking energy: -141.360 Base-Backbone interact. energy: -0.002 local terms energy: -156.078665 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -516.524515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.524515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.816321 (E_RNA) where: Base-Base interactions energy: -360.270 where: short stacking energy: -141.913 Base-Backbone interact. energy: -0.821 local terms energy: -155.724893 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -453.925797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.925797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.839643 (E_RNA) where: Base-Base interactions energy: -334.142 where: short stacking energy: -114.645 Base-Backbone interact. energy: -0.955 local terms energy: -122.742504 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -467.854335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.854335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.777362 (E_RNA) where: Base-Base interactions energy: -347.454 where: short stacking energy: -134.191 Base-Backbone interact. energy: 0.628 local terms energy: -123.951354 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -443.441003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.441003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.197013 (E_RNA) where: Base-Base interactions energy: -317.090 where: short stacking energy: -122.302 Base-Backbone interact. energy: -0.411 local terms energy: -127.695857 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -376.290544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.290544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.778903 (E_RNA) where: Base-Base interactions energy: -270.808 where: short stacking energy: -110.456 Base-Backbone interact. energy: -0.321 local terms energy: -109.650244 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -373.090606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.090606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.053938 (E_RNA) where: Base-Base interactions energy: -268.822 where: short stacking energy: -98.502 Base-Backbone interact. energy: 1.234 local terms energy: -112.466052 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -26.947 Dist. restrs. and SS energy: 6.963 (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: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -548.678360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.678360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.985712 (E_RNA) where: Base-Base interactions energy: -380.860 where: short stacking energy: -148.795 Base-Backbone interact. energy: -0.016 local terms energy: -168.110478 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -49.012 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: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -539.794420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.794420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.555729 (E_RNA) where: Base-Base interactions energy: -388.086 where: short stacking energy: -149.942 Base-Backbone interact. energy: -0.135 local terms energy: -152.334828 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -528.396958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.396958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.665369 (E_RNA) where: Base-Base interactions energy: -379.797 where: short stacking energy: -142.179 Base-Backbone interact. energy: -0.012 local terms energy: -148.857244 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -46.947 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: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -529.883754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.883754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.183965 (E_RNA) where: Base-Base interactions energy: -366.601 where: short stacking energy: -143.371 Base-Backbone interact. energy: -0.002 local terms energy: -163.580878 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -49.715 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: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -450.192361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.192361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.666246 (E_RNA) where: Base-Base interactions energy: -329.654 where: short stacking energy: -121.334 Base-Backbone interact. energy: 1.345 local terms energy: -125.357506 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 3.474 (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: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -503.832759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.832759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.349032 (E_RNA) where: Base-Base interactions energy: -360.847 where: short stacking energy: -138.890 Base-Backbone interact. energy: -0.268 local terms energy: -143.234725 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -45.040 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: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -462.749224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.749224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.025063 (E_RNA) where: Base-Base interactions energy: -344.303 where: short stacking energy: -131.949 Base-Backbone interact. energy: 2.716 local terms energy: -121.448397 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 0.276 (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: 334 Temperature: 1.250000 Total energy: -445.583339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.583339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.595781 (E_RNA) where: Base-Base interactions energy: -331.462 where: short stacking energy: -124.584 Base-Backbone interact. energy: -0.674 local terms energy: -114.460409 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -358.694458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.694458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.408765 (E_RNA) where: Base-Base interactions energy: -259.513 where: short stacking energy: -94.681 Base-Backbone interact. energy: 1.482 local terms energy: -112.377654 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 11.714 (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: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -358.834799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.834799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.395015 (E_RNA) where: Base-Base interactions energy: -260.940 where: short stacking energy: -95.931 Base-Backbone interact. energy: 0.464 local terms energy: -107.919198 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 9.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -552.036871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.036871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.174140 (E_RNA) where: Base-Base interactions energy: -392.359 where: short stacking energy: -148.273 Base-Backbone interact. energy: -0.002 local terms energy: -160.072257 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -531.642617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.642617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.896537 (E_RNA) where: Base-Base interactions energy: -376.657 where: short stacking energy: -147.078 Base-Backbone interact. energy: -0.211 local terms energy: -155.028754 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -49.878 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: 335 Temperature: 1.000000 Total energy: -531.472483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.472483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.072635 (E_RNA) where: Base-Base interactions energy: -371.492 where: short stacking energy: -141.051 Base-Backbone interact. energy: -0.003 local terms energy: -160.577418 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -45.256 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: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -518.432443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.432443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.612784 (E_RNA) where: Base-Base interactions energy: -368.963 where: short stacking energy: -141.504 Base-Backbone interact. energy: -0.004 local terms energy: -149.644836 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -47.464 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: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -450.318976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.318976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.963143 (E_RNA) where: Base-Base interactions energy: -322.302 where: short stacking energy: -114.995 Base-Backbone interact. energy: -0.778 local terms energy: -129.882551 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -494.487999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.487999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.706597 (E_RNA) where: Base-Base interactions energy: -359.845 where: short stacking energy: -140.149 Base-Backbone interact. energy: -0.004 local terms energy: -134.856731 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -464.543930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.543930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.975153 (E_RNA) where: Base-Base interactions energy: -333.011 where: short stacking energy: -124.144 Base-Backbone interact. energy: -1.444 local terms energy: -132.905717 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -456.844034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.844034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.853145 (E_RNA) where: Base-Base interactions energy: -325.678 where: short stacking energy: -120.856 Base-Backbone interact. energy: -0.695 local terms energy: -131.480093 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. 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: -363.228443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.228443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.462252 (E_RNA) where: Base-Base interactions energy: -265.496 where: short stacking energy: -95.199 Base-Backbone interact. energy: -0.226 local terms energy: -103.740353 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -355.835326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.835326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.888736 (E_RNA) where: Base-Base interactions energy: -252.144 where: short stacking energy: -101.253 Base-Backbone interact. energy: -0.693 local terms energy: -108.051193 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -552.564920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.564920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.689639 (E_RNA) where: Base-Base interactions energy: -392.958 where: short stacking energy: -155.708 Base-Backbone interact. energy: -0.123 local terms energy: -159.608552 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -537.342187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.342187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.523892 (E_RNA) where: Base-Base interactions energy: -382.179 where: short stacking energy: -148.418 Base-Backbone interact. energy: -0.000 local terms energy: -155.344965 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -46.539 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: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -541.404846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.404846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.499250 (E_RNA) where: Base-Base interactions energy: -384.521 where: short stacking energy: -150.233 Base-Backbone interact. energy: -0.001 local terms energy: -156.977768 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -535.615635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.615635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.221106 (E_RNA) where: Base-Base interactions energy: -379.785 where: short stacking energy: -142.176 Base-Backbone interact. energy: -0.004 local terms energy: -156.432697 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -504.669154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.669154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.986391 (E_RNA) where: Base-Base interactions energy: -363.283 where: short stacking energy: -140.058 Base-Backbone interact. energy: -0.006 local terms energy: -141.696628 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -42.695 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: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -438.318249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.318249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.360082 (E_RNA) where: Base-Base interactions energy: -319.315 where: short stacking energy: -119.654 Base-Backbone interact. energy: 0.947 local terms energy: -122.991779 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -453.092090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.092090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.788442 (E_RNA) where: Base-Base interactions energy: -330.935 where: short stacking energy: -116.119 Base-Backbone interact. energy: -1.036 local terms energy: -122.817416 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 1.696 (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: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -459.711651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.711651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.364667 (E_RNA) where: Base-Base interactions energy: -345.608 where: short stacking energy: -129.522 Base-Backbone interact. energy: 0.213 local terms energy: -115.970166 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -392.626872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.626872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.798806 (E_RNA) where: Base-Base interactions energy: -275.742 where: short stacking energy: -100.331 Base-Backbone interact. energy: 2.624 local terms energy: -124.680719 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -345.831731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.831731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.081476 (E_RNA) where: Base-Base interactions energy: -261.967 where: short stacking energy: -87.361 Base-Backbone interact. energy: -0.189 local terms energy: -87.925503 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 4.250 (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: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -551.647773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.647773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.470726 (E_RNA) where: Base-Base interactions energy: -387.415 where: short stacking energy: -152.949 Base-Backbone interact. energy: -0.334 local terms energy: -164.721920 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -45.691 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: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -540.524949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.524949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.706197 (E_RNA) where: Base-Base interactions energy: -384.667 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.000 local terms energy: -156.038959 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -538.100215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.100215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.466343 (E_RNA) where: Base-Base interactions energy: -385.471 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.004 local terms energy: -152.991582 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -49.066 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: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -523.885499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.885499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.210555 (E_RNA) where: Base-Base interactions energy: -382.232 where: short stacking energy: -152.424 Base-Backbone interact. energy: -0.043 local terms energy: -141.936030 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -515.020566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.020566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.621091 (E_RNA) where: Base-Base interactions energy: -362.071 where: short stacking energy: -138.067 Base-Backbone interact. energy: -0.001 local terms energy: -153.548513 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -43.428 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: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -484.242619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.242619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.347085 (E_RNA) where: Base-Base interactions energy: -348.289 where: short stacking energy: -126.546 Base-Backbone interact. energy: -0.712 local terms energy: -136.345783 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 1.104 (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: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -432.885344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.885344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.619462 (E_RNA) where: Base-Base interactions energy: -316.715 where: short stacking energy: -124.702 Base-Backbone interact. energy: 6.052 local terms energy: -124.957247 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -408.315009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.315009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.805408 (E_RNA) where: Base-Base interactions energy: -301.278 where: short stacking energy: -110.632 Base-Backbone interact. energy: 0.528 local terms energy: -113.852471 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.797 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -464.250514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.250514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.599463 (E_RNA) where: Base-Base interactions energy: -339.749 where: short stacking energy: -123.746 Base-Backbone interact. energy: -0.897 local terms energy: -124.954403 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -362.282012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.282012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.682311 (E_RNA) where: Base-Base interactions energy: -268.439 where: short stacking energy: -92.064 Base-Backbone interact. energy: 6.001 local terms energy: -103.244416 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -22.939 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -551.769894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.769894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.979227 (E_RNA) where: Base-Base interactions energy: -387.236 where: short stacking energy: -147.838 Base-Backbone interact. energy: -1.310 local terms energy: -163.433201 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -48.948 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: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -544.734654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.734654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.923532 (E_RNA) where: Base-Base interactions energy: -378.009 where: short stacking energy: -150.519 Base-Backbone interact. energy: -0.001 local terms energy: -166.914429 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -50.409 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: 338 Temperature: 1.000000 Total energy: -524.375899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.375899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.700274 (E_RNA) where: Base-Base interactions energy: -379.253 where: short stacking energy: -143.126 Base-Backbone interact. energy: -0.038 local terms energy: -145.409256 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -525.608845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.608845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.980943 (E_RNA) where: Base-Base interactions energy: -378.595 where: short stacking energy: -145.461 Base-Backbone interact. energy: -0.002 local terms energy: -147.383219 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -46.681 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: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -511.930074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.930074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.676582 (E_RNA) where: Base-Base interactions energy: -360.980 where: short stacking energy: -144.717 Base-Backbone interact. energy: -0.005 local terms energy: -151.691211 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -45.905 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: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -492.479597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.479597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.016805 (E_RNA) where: Base-Base interactions energy: -344.156 where: short stacking energy: -133.675 Base-Backbone interact. energy: -1.798 local terms energy: -147.062816 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -38.679 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: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -428.187662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.187662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.528875 (E_RNA) where: Base-Base interactions energy: -303.842 where: short stacking energy: -114.824 Base-Backbone interact. energy: -0.736 local terms energy: -125.950921 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 2.341 (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: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -381.654617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.654617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.330472 (E_RNA) where: Base-Base interactions energy: -273.915 where: short stacking energy: -100.964 Base-Backbone interact. energy: -0.227 local terms energy: -112.322915 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -28.428 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -448.420575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.420575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.487937 (E_RNA) where: Base-Base interactions energy: -324.253 where: short stacking energy: -114.378 Base-Backbone interact. energy: -0.916 local terms energy: -127.318310 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -365.486312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.486312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.659885 (E_RNA) where: Base-Base interactions energy: -275.976 where: short stacking energy: -106.655 Base-Backbone interact. energy: 1.465 local terms energy: -106.149240 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 15.174 (S_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: 339 Temperature: 0.900000 Total energy: -552.513134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.513134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.676744 (E_RNA) where: Base-Base interactions energy: -397.266 where: short stacking energy: -153.607 Base-Backbone interact. energy: -0.002 local terms energy: -155.408808 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -48.965 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: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -547.410946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.410946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.559552 (E_RNA) where: Base-Base interactions energy: -385.807 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.301 local terms energy: -161.451309 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -51.072 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: 339 Temperature: 1.000000 Total energy: -532.641124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.641124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.742807 (E_RNA) where: Base-Base interactions energy: -378.383 where: short stacking energy: -149.846 Base-Backbone interact. energy: -0.002 local terms energy: -154.358549 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -49.734 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: 339 Temperature: 1.050000 Total energy: -532.695125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.695125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.800328 (E_RNA) where: Base-Base interactions energy: -375.413 where: short stacking energy: -147.187 Base-Backbone interact. energy: -0.061 local terms energy: -158.326633 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -514.662406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.662406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.073999 (E_RNA) where: Base-Base interactions energy: -361.235 where: short stacking energy: -148.395 Base-Backbone interact. energy: -0.009 local terms energy: -153.830104 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -45.908 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: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -481.650752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.650752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.468169 (E_RNA) where: Base-Base interactions energy: -346.461 where: short stacking energy: -126.075 Base-Backbone interact. energy: -0.267 local terms energy: -135.739762 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -449.460128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.460128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.388497 (E_RNA) where: Base-Base interactions energy: -328.605 where: short stacking energy: -123.016 Base-Backbone interact. energy: -0.701 local terms energy: -123.082453 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -450.741292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.741292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.731877 (E_RNA) where: Base-Base interactions energy: -335.132 where: short stacking energy: -124.285 Base-Backbone interact. energy: -1.515 local terms energy: -115.084781 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -370.639493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.639493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.704758 (E_RNA) where: Base-Base interactions energy: -272.626 where: short stacking energy: -99.075 Base-Backbone interact. energy: 0.303 local terms energy: -103.381226 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -23.659 Dist. restrs. and SS energy: 5.065 (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: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -333.105594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.105594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.359785 (E_RNA) where: Base-Base interactions energy: -236.170 where: short stacking energy: -81.936 Base-Backbone interact. energy: 0.143 local terms energy: -106.379725 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 9.254 (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: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -545.020369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.020369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.143845 (E_RNA) where: Base-Base interactions energy: -380.684 where: short stacking energy: -147.413 Base-Backbone interact. energy: -0.002 local terms energy: -164.457311 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -49.642 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: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -540.470522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.470522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.610908 (E_RNA) where: Base-Base interactions energy: -383.882 where: short stacking energy: -153.218 Base-Backbone interact. energy: -0.002 local terms energy: -156.727173 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -532.195152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.195152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.511651 (E_RNA) where: Base-Base interactions energy: -378.452 where: short stacking energy: -149.371 Base-Backbone interact. energy: -0.001 local terms energy: -154.058531 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -50.287 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: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -521.524145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.524145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.739272 (E_RNA) where: Base-Base interactions energy: -372.569 where: short stacking energy: -150.977 Base-Backbone interact. energy: -0.003 local terms energy: -149.167056 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -489.327286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.327286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.818632 (E_RNA) where: Base-Base interactions energy: -355.250 where: short stacking energy: -133.014 Base-Backbone interact. energy: -1.541 local terms energy: -133.027540 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -498.388656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.388656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.779295 (E_RNA) where: Base-Base interactions energy: -353.696 where: short stacking energy: -140.423 Base-Backbone interact. energy: -0.170 local terms energy: -144.913986 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -45.541 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: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -453.729483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.729483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.043762 (E_RNA) where: Base-Base interactions energy: -323.661 where: short stacking energy: -119.795 Base-Backbone interact. energy: -0.646 local terms energy: -130.735972 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -449.988595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.988595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.595056 (E_RNA) where: Base-Base interactions energy: -333.065 where: short stacking energy: -116.788 Base-Backbone interact. energy: -0.052 local terms energy: -117.477221 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -369.306589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.306589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.816873 (E_RNA) where: Base-Base interactions energy: -272.207 where: short stacking energy: -107.544 Base-Backbone interact. energy: -1.502 local terms energy: -108.083723 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 11.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -337.865519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.865519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.120992 (E_RNA) where: Base-Base interactions energy: -241.736 where: short stacking energy: -83.690 Base-Backbone interact. energy: -2.525 local terms energy: -100.859777 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -19.887 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: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -552.428209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.428209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.481076 (E_RNA) where: Base-Base interactions energy: -392.387 where: short stacking energy: -155.968 Base-Backbone interact. energy: -0.004 local terms energy: -160.090555 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -545.713414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.713414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.992380 (E_RNA) where: Base-Base interactions energy: -389.881 where: short stacking energy: -153.936 Base-Backbone interact. energy: -0.002 local terms energy: -156.109734 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -537.123875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.123875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.458244 (E_RNA) where: Base-Base interactions energy: -378.121 where: short stacking energy: -151.634 Base-Backbone interact. energy: -0.003 local terms energy: -159.333447 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -526.953004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.953004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.132842 (E_RNA) where: Base-Base interactions energy: -381.939 where: short stacking energy: -143.985 Base-Backbone interact. energy: -0.007 local terms energy: -145.186799 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -43.850 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: 341 Temperature: 1.100000 Total energy: -487.613606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.613606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.384994 (E_RNA) where: Base-Base interactions energy: -349.950 where: short stacking energy: -133.152 Base-Backbone interact. energy: -1.450 local terms energy: -136.984774 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -36.622 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: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -497.103048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.103048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.283846 (E_RNA) where: Base-Base interactions energy: -354.222 where: short stacking energy: -137.169 Base-Backbone interact. energy: -0.001 local terms energy: -143.205158 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -426.403656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.403656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.539171 (E_RNA) where: Base-Base interactions energy: -314.110 where: short stacking energy: -126.004 Base-Backbone interact. energy: 0.224 local terms energy: -119.652828 where: bonds (distance) C4'-P energy: -11.512 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -448.310414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.310414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.542099 (E_RNA) where: Base-Base interactions energy: -333.757 where: short stacking energy: -122.673 Base-Backbone interact. energy: -1.056 local terms energy: -114.729035 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -31.808 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: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -364.973111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.973111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.587016 (E_RNA) where: Base-Base interactions energy: -264.526 where: short stacking energy: -82.676 Base-Backbone interact. energy: -0.274 local terms energy: -109.787113 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 9.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -323.262090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.262090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.349225 (E_RNA) where: Base-Base interactions energy: -220.158 where: short stacking energy: -83.482 Base-Backbone interact. energy: -1.122 local terms energy: -111.068753 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -18.131 Dist. restrs. and SS energy: 9.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -549.550034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.550034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.828477 (E_RNA) where: Base-Base interactions energy: -391.412 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.189 local terms energy: -158.227366 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -536.858224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.858224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.247488 (E_RNA) where: Base-Base interactions energy: -380.547 where: short stacking energy: -149.205 Base-Backbone interact. energy: -0.319 local terms energy: -156.381241 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -50.093 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: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -535.803408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.803408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.323720 (E_RNA) where: Base-Base interactions energy: -384.382 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.003 local terms energy: -151.938785 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -46.106 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: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -524.273000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.273000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.515494 (E_RNA) where: Base-Base interactions energy: -376.162 where: short stacking energy: -147.553 Base-Backbone interact. energy: -0.045 local terms energy: -148.308545 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -46.548 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: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -517.127237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.127237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.369626 (E_RNA) where: Base-Base interactions energy: -361.813 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.001 local terms energy: -156.064680 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -470.066088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.066088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.077376 (E_RNA) where: Base-Base interactions energy: -350.201 where: short stacking energy: -131.445 Base-Backbone interact. energy: -0.739 local terms energy: -120.136601 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -34.640 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: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -455.480653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.480653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.697665 (E_RNA) where: Base-Base interactions energy: -333.949 where: short stacking energy: -117.337 Base-Backbone interact. energy: -0.687 local terms energy: -124.061771 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 3.217 (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: 342 Temperature: 1.250000 Total energy: -452.946951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.946951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.777476 (E_RNA) where: Base-Base interactions energy: -327.660 where: short stacking energy: -118.417 Base-Backbone interact. energy: 0.776 local terms energy: -127.893654 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -359.496517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.496517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.202020 (E_RNA) where: Base-Base interactions energy: -253.355 where: short stacking energy: -94.935 Base-Backbone interact. energy: 0.106 local terms energy: -117.952625 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 11.706 (S_DIST_RNA) chem. 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: -324.023887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.023887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.840607 (E_RNA) where: Base-Base interactions energy: -222.485 where: short stacking energy: -73.170 Base-Backbone interact. energy: -0.804 local terms energy: -110.551862 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 9.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -558.344859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.344859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.636842 (E_RNA) where: Base-Base interactions energy: -393.341 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.003 local terms energy: -166.421164 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -551.003208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.003208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.184973 (E_RNA) where: Base-Base interactions energy: -394.852 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.001 local terms energy: -156.331096 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -46.243 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: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -549.982894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.982894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.195324 (E_RNA) where: Base-Base interactions energy: -388.850 where: short stacking energy: -153.283 Base-Backbone interact. energy: -0.003 local terms energy: -161.341945 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -50.138 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: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -528.605467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.605467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.800848 (E_RNA) where: Base-Base interactions energy: -374.279 where: short stacking energy: -147.701 Base-Backbone interact. energy: -0.001 local terms energy: -154.520732 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -49.267 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: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -522.645986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.645986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.786642 (E_RNA) where: Base-Base interactions energy: -380.453 where: short stacking energy: -150.650 Base-Backbone interact. energy: -0.008 local terms energy: -142.324974 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -43.601 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: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -474.068323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.068323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.217502 (E_RNA) where: Base-Base interactions energy: -332.543 where: short stacking energy: -126.635 Base-Backbone interact. energy: 0.001 local terms energy: -142.675289 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -463.462771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.462771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.188810 (E_RNA) where: Base-Base interactions energy: -340.513 where: short stacking energy: -124.684 Base-Backbone interact. energy: -0.380 local terms energy: -124.296207 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -461.881973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.881973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.667811 (E_RNA) where: Base-Base interactions energy: -326.015 where: short stacking energy: -115.197 Base-Backbone interact. energy: -1.184 local terms energy: -138.468281 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -370.483880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.483880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.949835 (E_RNA) where: Base-Base interactions energy: -271.023 where: short stacking energy: -96.845 Base-Backbone interact. energy: -0.904 local terms energy: -105.022748 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -22.884 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -327.850018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.850018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.773326 (E_RNA) where: Base-Base interactions energy: -229.838 where: short stacking energy: -88.667 Base-Backbone interact. energy: 1.344 local terms energy: -113.600673 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 12.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -554.958298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.958298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.041599 (E_RNA) where: Base-Base interactions energy: -390.614 where: short stacking energy: -156.001 Base-Backbone interact. energy: -0.005 local terms energy: -164.423310 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -540.188208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.188208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.341207 (E_RNA) where: Base-Base interactions energy: -388.004 where: short stacking energy: -152.021 Base-Backbone interact. energy: -0.007 local terms energy: -152.330084 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -528.299802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.299802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.581859 (E_RNA) where: Base-Base interactions energy: -385.303 where: short stacking energy: -153.481 Base-Backbone interact. energy: -0.001 local terms energy: -143.278162 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -45.484 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: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -534.384956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.384956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.531433 (E_RNA) where: Base-Base interactions energy: -374.470 where: short stacking energy: -150.826 Base-Backbone interact. energy: -0.004 local terms energy: -160.057299 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -48.179 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: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -473.898801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.898801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.065926 (E_RNA) where: Base-Base interactions energy: -335.796 where: short stacking energy: -122.710 Base-Backbone interact. energy: -0.296 local terms energy: -138.974149 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -516.234784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.234784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.576353 (E_RNA) where: Base-Base interactions energy: -360.516 where: short stacking energy: -142.004 Base-Backbone interact. energy: -0.240 local terms energy: -155.821188 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -49.062 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: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -454.978483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.978483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.910424 (E_RNA) where: Base-Base interactions energy: -323.391 where: short stacking energy: -126.749 Base-Backbone interact. energy: -0.476 local terms energy: -133.043522 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -453.537445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.537445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.300829 (E_RNA) where: Base-Base interactions energy: -318.147 where: short stacking energy: -118.444 Base-Backbone interact. energy: -0.246 local terms energy: -138.907863 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -347.952126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.952126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.250226 (E_RNA) where: Base-Base interactions energy: -251.346 where: short stacking energy: -98.639 Base-Backbone interact. energy: 0.479 local terms energy: -108.383917 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 11.298 (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: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -351.546784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.546784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.546506 (E_RNA) where: Base-Base interactions energy: -254.563 where: short stacking energy: -88.688 Base-Backbone interact. energy: -0.416 local terms energy: -106.567479 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 10.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -550.551774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.551774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.842882 (E_RNA) where: Base-Base interactions energy: -387.786 where: short stacking energy: -155.597 Base-Backbone interact. energy: -0.008 local terms energy: -163.767844 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -549.475923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.475923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.698134 (E_RNA) where: Base-Base interactions energy: -386.305 where: short stacking energy: -149.880 Base-Backbone interact. energy: -0.001 local terms energy: -163.391630 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -48.704 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: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -531.712054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.712054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.181447 (E_RNA) where: Base-Base interactions energy: -383.111 where: short stacking energy: -151.672 Base-Backbone interact. energy: -0.042 local terms energy: -149.027953 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -520.026375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.026375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.139967 (E_RNA) where: Base-Base interactions energy: -367.419 where: short stacking energy: -144.879 Base-Backbone interact. energy: -0.286 local terms energy: -152.435226 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -47.346 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: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -476.271842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.271842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.000075 (E_RNA) where: Base-Base interactions energy: -341.097 where: short stacking energy: -120.280 Base-Backbone interact. energy: 1.304 local terms energy: -137.206910 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -36.104 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: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -494.785955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.785955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.208060 (E_RNA) where: Base-Base interactions energy: -352.513 where: short stacking energy: -131.750 Base-Backbone interact. energy: -0.026 local terms energy: -142.668908 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -41.224 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: 345 Temperature: 1.200000 Total energy: -450.224913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.224913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.307796 (E_RNA) where: Base-Base interactions energy: -332.455 where: short stacking energy: -120.926 Base-Backbone interact. energy: 3.311 local terms energy: -127.164317 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -438.153531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.153531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.482742 (E_RNA) where: Base-Base interactions energy: -319.581 where: short stacking energy: -119.275 Base-Backbone interact. energy: -0.845 local terms energy: -118.056984 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -344.945232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.945232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.208616 (E_RNA) where: Base-Base interactions energy: -237.095 where: short stacking energy: -90.600 Base-Backbone interact. energy: -1.142 local terms energy: -114.987228 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -25.273 Dist. restrs. and SS energy: 8.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -346.644191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.644191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.948565 (E_RNA) where: Base-Base interactions energy: -247.563 where: short stacking energy: -88.890 Base-Backbone interact. energy: 1.379 local terms energy: -113.764668 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -17.256 Dist. restrs. and SS energy: 13.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -548.172150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.172150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.689437 (E_RNA) where: Base-Base interactions energy: -393.432 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.002 local terms energy: -155.255108 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -48.645 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: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -545.224333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.224333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.641978 (E_RNA) where: Base-Base interactions energy: -394.817 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.002 local terms energy: -150.823494 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -46.907 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: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -531.525812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.525812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.861824 (E_RNA) where: Base-Base interactions energy: -377.405 where: short stacking energy: -142.701 Base-Backbone interact. energy: -0.070 local terms energy: -154.387066 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -532.399691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.399691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.503105 (E_RNA) where: Base-Base interactions energy: -383.973 where: short stacking energy: -157.212 Base-Backbone interact. energy: -0.015 local terms energy: -148.515005 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -499.146120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.146120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.757184 (E_RNA) where: Base-Base interactions energy: -358.129 where: short stacking energy: -141.704 Base-Backbone interact. energy: -0.171 local terms energy: -141.457053 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -44.787 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: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -467.140924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.140924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.849938 (E_RNA) where: Base-Base interactions energy: -346.064 where: short stacking energy: -130.544 Base-Backbone interact. energy: 4.145 local terms energy: -125.931261 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -34.955 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: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -464.476179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.476179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.674157 (E_RNA) where: Base-Base interactions energy: -334.595 where: short stacking energy: -125.342 Base-Backbone interact. energy: -1.172 local terms energy: -130.907351 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -454.346932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.346932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.055053 (E_RNA) where: Base-Base interactions energy: -332.835 where: short stacking energy: -122.166 Base-Backbone interact. energy: 0.151 local terms energy: -126.370986 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 4.708 (S_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: 346 Temperature: 1.300000 Total energy: -345.165358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.165358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.672398 (E_RNA) where: Base-Base interactions energy: -258.465 where: short stacking energy: -83.145 Base-Backbone interact. energy: -0.479 local terms energy: -95.728784 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 9.507 (S_DIST_RNA) chem. 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: -342.205530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.205530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.164087 (E_RNA) where: Base-Base interactions energy: -243.240 where: short stacking energy: -86.035 Base-Backbone interact. energy: 0.113 local terms energy: -110.037820 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -18.726 Dist. restrs. and SS energy: 10.959 (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: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -540.997536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.997536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.071364 (E_RNA) where: Base-Base interactions energy: -381.438 where: short stacking energy: -147.455 Base-Backbone interact. energy: -0.005 local terms energy: -159.628399 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -46.558 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: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -539.755259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.755259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.268066 (E_RNA) where: Base-Base interactions energy: -382.911 where: short stacking energy: -153.387 Base-Backbone interact. energy: 3.405 local terms energy: -160.762210 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -48.357 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: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -531.333837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.333837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.430198 (E_RNA) where: Base-Base interactions energy: -371.857 where: short stacking energy: -148.828 Base-Backbone interact. energy: -0.089 local terms energy: -160.432411 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -532.652529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.652529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.884360 (E_RNA) where: Base-Base interactions energy: -383.545 where: short stacking energy: -154.361 Base-Backbone interact. energy: -0.122 local terms energy: -149.216869 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -49.016 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: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -515.676645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.676645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.884546 (E_RNA) where: Base-Base interactions energy: -369.075 where: short stacking energy: -145.964 Base-Backbone interact. energy: -0.070 local terms energy: -146.740364 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -46.552 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: 347 Temperature: 1.150000 Total energy: -467.189409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.189409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.843221 (E_RNA) where: Base-Base interactions energy: -335.476 where: short stacking energy: -123.759 Base-Backbone interact. energy: 1.043 local terms energy: -133.550443 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -478.461085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.461085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.593887 (E_RNA) where: Base-Base interactions energy: -329.770 where: short stacking energy: -121.114 Base-Backbone interact. energy: -0.289 local terms energy: -149.535652 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -454.114303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.114303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.699192 (E_RNA) where: Base-Base interactions energy: -319.729 where: short stacking energy: -118.976 Base-Backbone interact. energy: 2.848 local terms energy: -138.819021 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -350.063482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.063482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.040748 (E_RNA) where: Base-Base interactions energy: -252.313 where: short stacking energy: -91.256 Base-Backbone interact. energy: 8.082 local terms energy: -111.809259 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -337.242069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.242069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.247953 (E_RNA) where: Base-Base interactions energy: -253.252 where: short stacking energy: -93.714 Base-Backbone interact. energy: 1.358 local terms energy: -93.354186 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: 8.006 (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: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -548.477813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.477813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.134957 (E_RNA) where: Base-Base interactions energy: -383.111 where: short stacking energy: -152.138 Base-Backbone interact. energy: -0.099 local terms energy: -165.924183 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -47.184 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: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -542.642386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.642386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.841486 (E_RNA) where: Base-Base interactions energy: -387.519 where: short stacking energy: -152.232 Base-Backbone interact. energy: -0.051 local terms energy: -155.271392 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -530.027753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.027753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.117700 (E_RNA) where: Base-Base interactions energy: -383.933 where: short stacking energy: -149.034 Base-Backbone interact. energy: -0.001 local terms energy: -146.183151 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -506.769473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.769473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.087547 (E_RNA) where: Base-Base interactions energy: -364.937 where: short stacking energy: -132.834 Base-Backbone interact. energy: -0.471 local terms energy: -141.679564 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -523.472648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.472648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.879999 (E_RNA) where: Base-Base interactions energy: -375.075 where: short stacking energy: -153.276 Base-Backbone interact. energy: -0.002 local terms energy: -148.803511 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -473.969400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.969400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.109340 (E_RNA) where: Base-Base interactions energy: -352.378 where: short stacking energy: -129.374 Base-Backbone interact. energy: -0.381 local terms energy: -121.349964 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -35.668 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: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -464.681691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.681691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.592051 (E_RNA) where: Base-Base interactions energy: -329.879 where: short stacking energy: -125.125 Base-Backbone interact. energy: -0.636 local terms energy: -136.077163 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -450.879233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.879233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.886182 (E_RNA) where: Base-Base interactions energy: -327.548 where: short stacking energy: -121.174 Base-Backbone interact. energy: 0.366 local terms energy: -124.703680 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -366.128658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.128658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.290142 (E_RNA) where: Base-Base interactions energy: -263.586 where: short stacking energy: -96.049 Base-Backbone interact. energy: 1.052 local terms energy: -112.756514 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -26.573 Dist. restrs. and SS energy: 9.161 (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: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -326.253563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.253563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.819271 (E_RNA) where: Base-Base interactions energy: -236.409 where: short stacking energy: -88.687 Base-Backbone interact. energy: 1.401 local terms energy: -109.842894 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 15.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -551.992671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.992671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.570754 (E_RNA) where: Base-Base interactions energy: -385.219 where: short stacking energy: -153.582 Base-Backbone interact. energy: -0.240 local terms energy: -167.111626 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -48.722 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: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -522.648394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.648394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.759866 (E_RNA) where: Base-Base interactions energy: -370.167 where: short stacking energy: -135.871 Base-Backbone interact. energy: -0.055 local terms energy: -152.537866 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -42.456 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: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -551.001447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.001447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.179572 (E_RNA) where: Base-Base interactions energy: -384.003 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.001 local terms energy: -167.175310 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -52.446 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: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -539.387735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.387735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.522333 (E_RNA) where: Base-Base interactions energy: -378.226 where: short stacking energy: -146.599 Base-Backbone interact. energy: -0.000 local terms energy: -161.296502 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -46.895 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: 349 Temperature: 1.100000 Total energy: -511.384447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.384447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.504220 (E_RNA) where: Base-Base interactions energy: -365.598 where: short stacking energy: -141.909 Base-Backbone interact. energy: -0.003 local terms energy: -146.409327 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -453.534506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.534506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.516758 (E_RNA) where: Base-Base interactions energy: -334.587 where: short stacking energy: -123.008 Base-Backbone interact. energy: 0.054 local terms energy: -120.983023 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -465.492563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.492563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.341524 (E_RNA) where: Base-Base interactions energy: -331.413 where: short stacking energy: -125.786 Base-Backbone interact. energy: -0.099 local terms energy: -134.829856 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -37.952 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: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -435.090326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.090326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.203477 (E_RNA) where: Base-Base interactions energy: -313.839 where: short stacking energy: -112.075 Base-Backbone interact. energy: -0.414 local terms energy: -123.950843 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 3.113 (S_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: 349 Temperature: 1.300000 Total energy: -375.077301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.077301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.538204 (E_RNA) where: Base-Base interactions energy: -281.943 where: short stacking energy: -94.494 Base-Backbone interact. energy: -0.663 local terms energy: -103.931428 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 11.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -301.043362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.043362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.279550 (E_RNA) where: Base-Base interactions energy: -216.837 where: short stacking energy: -64.900 Base-Backbone interact. energy: -0.480 local terms energy: -87.963329 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -15.297 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -554.977873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.977873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.626666 (E_RNA) where: Base-Base interactions energy: -396.350 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.001 local terms energy: -159.275282 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -51.559 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: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -528.560691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.560691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.581388 (E_RNA) where: Base-Base interactions energy: -377.793 where: short stacking energy: -149.198 Base-Backbone interact. energy: -0.002 local terms energy: -150.786641 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -46.699 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: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -541.086575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.086575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.341457 (E_RNA) where: Base-Base interactions energy: -378.141 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.204 local terms energy: -162.997123 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -49.098 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: 350 Temperature: 1.050000 Total energy: -532.447904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.447904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.669946 (E_RNA) where: Base-Base interactions energy: -374.072 where: short stacking energy: -146.553 Base-Backbone interact. energy: -0.001 local terms energy: -158.596684 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -48.048 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: 350 Temperature: 1.100000 Total energy: -525.385339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.385339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.744136 (E_RNA) where: Base-Base interactions energy: -369.289 where: short stacking energy: -145.658 Base-Backbone interact. energy: -0.280 local terms energy: -156.174652 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -48.138 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: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -447.223945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.223945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.608669 (E_RNA) where: Base-Base interactions energy: -318.264 where: short stacking energy: -113.533 Base-Backbone interact. energy: -0.026 local terms energy: -133.318544 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 4.385 (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: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -464.744230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.744230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.042436 (E_RNA) where: Base-Base interactions energy: -338.437 where: short stacking energy: -120.373 Base-Backbone interact. energy: 0.575 local terms energy: -127.180938 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -433.835433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.835433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.344192 (E_RNA) where: Base-Base interactions energy: -307.154 where: short stacking energy: -116.048 Base-Backbone interact. energy: -0.208 local terms energy: -128.981835 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -34.959 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: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -373.219619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.219619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.782919 (E_RNA) where: Base-Base interactions energy: -263.062 where: short stacking energy: -105.396 Base-Backbone interact. energy: 3.747 local terms energy: -123.400867 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 8.563 (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: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -311.243056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.243056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.178083 (E_RNA) where: Base-Base interactions energy: -221.712 where: short stacking energy: -90.954 Base-Backbone interact. energy: 0.755 local terms energy: -109.220518 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 18.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -556.330848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.330848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.502529 (E_RNA) where: Base-Base interactions energy: -382.018 where: short stacking energy: -147.281 Base-Backbone interact. energy: -0.004 local terms energy: -174.607062 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -544.081497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.081497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.118430 (E_RNA) where: Base-Base interactions energy: -379.730 where: short stacking energy: -145.535 Base-Backbone interact. energy: 0.100 local terms energy: -164.488068 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -48.462 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: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -520.062404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.062404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.464662 (E_RNA) where: Base-Base interactions energy: -371.025 where: short stacking energy: -145.586 Base-Backbone interact. energy: -0.307 local terms energy: -149.132132 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -45.553 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: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -521.195653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.195653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.378567 (E_RNA) where: Base-Base interactions energy: -375.725 where: short stacking energy: -148.476 Base-Backbone interact. energy: -0.021 local terms energy: -145.632559 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -44.302 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: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -520.111439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.111439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.074655 (E_RNA) where: Base-Base interactions energy: -357.864 where: short stacking energy: -142.257 Base-Backbone interact. energy: -0.113 local terms energy: -163.097623 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -461.659645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.659645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.146636 (E_RNA) where: Base-Base interactions energy: -342.595 where: short stacking energy: -124.871 Base-Backbone interact. energy: 4.892 local terms energy: -125.443792 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -459.108349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.108349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.255156 (E_RNA) where: Base-Base interactions energy: -332.976 where: short stacking energy: -122.666 Base-Backbone interact. energy: 5.576 local terms energy: -132.855927 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -458.831243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.831243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.468426 (E_RNA) where: Base-Base interactions energy: -319.882 where: short stacking energy: -110.934 Base-Backbone interact. energy: -1.549 local terms energy: -138.037504 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 0.637 (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: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -383.465520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.465520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.238318 (E_RNA) where: Base-Base interactions energy: -263.069 where: short stacking energy: -96.379 Base-Backbone interact. energy: -0.163 local terms energy: -125.006524 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -251.072906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.072906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.352956 (E_RNA) where: Base-Base interactions energy: -172.690 where: short stacking energy: -67.132 Base-Backbone interact. energy: 0.706 local terms energy: -91.501840 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -24.374 Dist. restrs. and SS energy: 12.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -548.464534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.464534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.914317 (E_RNA) where: Base-Base interactions energy: -381.262 where: short stacking energy: -150.783 Base-Backbone interact. energy: -0.000 local terms energy: -167.652296 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -50.341 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: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -539.361660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.361660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.537932 (E_RNA) where: Base-Base interactions energy: -374.893 where: short stacking energy: -145.983 Base-Backbone interact. energy: -0.280 local terms energy: -164.364766 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -527.228092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.228092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.534825 (E_RNA) where: Base-Base interactions energy: -380.222 where: short stacking energy: -151.378 Base-Backbone interact. energy: -0.011 local terms energy: -147.302016 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -49.532 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: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -524.905424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.905424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.238771 (E_RNA) where: Base-Base interactions energy: -370.482 where: short stacking energy: -142.456 Base-Backbone interact. energy: -0.016 local terms energy: -154.740604 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -49.151 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: 352 Temperature: 1.100000 Total energy: -514.665119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.665119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.166438 (E_RNA) where: Base-Base interactions energy: -362.271 where: short stacking energy: -143.238 Base-Backbone interact. energy: -0.539 local terms energy: -152.356747 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -46.313 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: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -482.289274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.289274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.749083 (E_RNA) where: Base-Base interactions energy: -352.555 where: short stacking energy: -129.275 Base-Backbone interact. energy: 1.720 local terms energy: -131.914464 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -454.776227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.776227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.687743 (E_RNA) where: Base-Base interactions energy: -333.707 where: short stacking energy: -117.878 Base-Backbone interact. energy: -0.354 local terms energy: -123.626924 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -29.698 Dist. restrs. and SS energy: 2.912 (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: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -440.509614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.509614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.929890 (E_RNA) where: Base-Base interactions energy: -318.665 where: short stacking energy: -121.086 Base-Backbone interact. energy: 0.860 local terms energy: -126.124271 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -33.050 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: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -393.119500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.119500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.399413 (E_RNA) where: Base-Base interactions energy: -282.134 where: short stacking energy: -96.281 Base-Backbone interact. energy: 0.540 local terms energy: -114.805624 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 3.280 (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: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -277.460091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.460091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.160781 (E_RNA) where: Base-Base interactions energy: -197.144 where: short stacking energy: -63.814 Base-Backbone interact. energy: 0.338 local terms energy: -105.055324 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 21.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -552.103635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.103635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.354858 (E_RNA) where: Base-Base interactions energy: -385.477 where: short stacking energy: -153.642 Base-Backbone interact. energy: -0.003 local terms energy: -166.875569 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -51.730 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: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -545.426842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.426842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.681246 (E_RNA) where: Base-Base interactions energy: -389.553 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.213 local terms energy: -156.171563 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -535.580775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.580775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.181081 (E_RNA) where: Base-Base interactions energy: -375.951 where: short stacking energy: -148.360 Base-Backbone interact. energy: -0.002 local terms energy: -160.227968 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -49.541 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: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -516.678977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.678977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.016508 (E_RNA) where: Base-Base interactions energy: -375.336 where: short stacking energy: -145.752 Base-Backbone interact. energy: -0.588 local terms energy: -141.091684 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -45.216 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: 353 Temperature: 1.100000 Total energy: -521.933878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.933878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.464856 (E_RNA) where: Base-Base interactions energy: -364.749 where: short stacking energy: -147.756 Base-Backbone interact. energy: -0.109 local terms energy: -157.607727 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -469.788595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.788595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.460688 (E_RNA) where: Base-Base interactions energy: -332.652 where: short stacking energy: -127.477 Base-Backbone interact. energy: 1.358 local terms energy: -140.165990 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -446.571692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.571692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.783804 (E_RNA) where: Base-Base interactions energy: -317.923 where: short stacking energy: -114.651 Base-Backbone interact. energy: 1.953 local terms energy: -131.813073 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -31.835 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: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -442.217598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.217598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.819681 (E_RNA) where: Base-Base interactions energy: -318.933 where: short stacking energy: -122.023 Base-Backbone interact. energy: 2.883 local terms energy: -128.769282 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -378.459177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.459177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.582625 (E_RNA) where: Base-Base interactions energy: -274.531 where: short stacking energy: -100.671 Base-Backbone interact. energy: -0.597 local terms energy: -107.455017 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -25.233 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -289.370670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.370670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.129131 (E_RNA) where: Base-Base interactions energy: -205.860 where: short stacking energy: -69.873 Base-Backbone interact. energy: -0.667 local terms energy: -102.601931 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -14.927 Dist. restrs. and SS energy: 19.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -548.475583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.475583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.649324 (E_RNA) where: Base-Base interactions energy: -387.584 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.002 local terms energy: -161.062851 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -49.387 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: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -546.921997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.921997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.134714 (E_RNA) where: Base-Base interactions energy: -385.627 where: short stacking energy: -151.531 Base-Backbone interact. energy: -0.002 local terms energy: -161.505219 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -46.031 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: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -533.230123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.230123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.297273 (E_RNA) where: Base-Base interactions energy: -391.328 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.593 local terms energy: -141.376760 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -43.456 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: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -516.983723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.983723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.170903 (E_RNA) where: Base-Base interactions energy: -366.035 where: short stacking energy: -146.009 Base-Backbone interact. energy: -0.001 local terms energy: -151.596208 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -516.081888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.081888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.458554 (E_RNA) where: Base-Base interactions energy: -368.631 where: short stacking energy: -143.054 Base-Backbone interact. energy: -0.066 local terms energy: -147.760910 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -48.119 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: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -451.358625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.358625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.115499 (E_RNA) where: Base-Base interactions energy: -319.541 where: short stacking energy: -114.448 Base-Backbone interact. energy: 1.145 local terms energy: -135.720424 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -453.176615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.176615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.585425 (E_RNA) where: Base-Base interactions energy: -340.167 where: short stacking energy: -123.105 Base-Backbone interact. energy: 1.204 local terms energy: -114.621972 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -431.700726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.700726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.543022 (E_RNA) where: Base-Base interactions energy: -312.128 where: short stacking energy: -114.887 Base-Backbone interact. energy: 0.850 local terms energy: -122.264358 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -399.945750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.945750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.947812 (E_RNA) where: Base-Base interactions energy: -292.731 where: short stacking energy: -107.994 Base-Backbone interact. energy: 2.888 local terms energy: -115.731988 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 5.002 (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: 354 Temperature: 1.350000 Total energy: -361.355653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.355653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.811994 (E_RNA) where: Base-Base interactions energy: -257.961 where: short stacking energy: -93.694 Base-Backbone interact. energy: -0.046 local terms energy: -107.804632 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -27.885 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -551.592836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.592836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.862000 (E_RNA) where: Base-Base interactions energy: -391.742 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.001 local terms energy: -161.469444 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -536.634236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.634236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.689240 (E_RNA) where: Base-Base interactions energy: -389.946 where: short stacking energy: -150.380 Base-Backbone interact. energy: -0.001 local terms energy: -146.742260 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -44.731 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: 355 Temperature: 1.000000 Total energy: -543.981343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.981343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.206243 (E_RNA) where: Base-Base interactions energy: -382.286 where: short stacking energy: -150.464 Base-Backbone interact. energy: -0.001 local terms energy: -161.918870 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.739 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: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -519.795875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.795875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.109778 (E_RNA) where: Base-Base interactions energy: -368.146 where: short stacking energy: -142.652 Base-Backbone interact. energy: -0.024 local terms energy: -151.939622 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -45.976 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: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -523.640874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.640874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.807980 (E_RNA) where: Base-Base interactions energy: -363.843 where: short stacking energy: -137.846 Base-Backbone interact. energy: -0.288 local terms energy: -159.676865 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -472.440655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.440655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.485795 (E_RNA) where: Base-Base interactions energy: -336.763 where: short stacking energy: -121.864 Base-Backbone interact. energy: -0.038 local terms energy: -138.684203 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -482.399983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.399983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.603050 (E_RNA) where: Base-Base interactions energy: -345.590 where: short stacking energy: -126.423 Base-Backbone interact. energy: -1.871 local terms energy: -135.142042 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -38.760 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: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -431.046190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.046190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.440490 (E_RNA) where: Base-Base interactions energy: -308.896 where: short stacking energy: -105.274 Base-Backbone interact. energy: 2.293 local terms energy: -128.363490 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -386.862697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.862697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.323210 (E_RNA) where: Base-Base interactions energy: -287.837 where: short stacking energy: -92.941 Base-Backbone interact. energy: -0.067 local terms energy: -104.050867 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.631 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -376.447541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.447541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.930606 (E_RNA) where: Base-Base interactions energy: -270.814 where: short stacking energy: -97.528 Base-Backbone interact. energy: 2.312 local terms energy: -114.429007 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 6.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -551.422403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.422403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.558809 (E_RNA) where: Base-Base interactions energy: -388.866 where: short stacking energy: -154.812 Base-Backbone interact. energy: 0.374 local terms energy: -163.422128 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -534.508641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.508641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.700806 (E_RNA) where: Base-Base interactions energy: -385.253 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.179 local terms energy: -149.268785 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -46.599 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: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -540.974150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.974150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.421442 (E_RNA) where: Base-Base interactions energy: -375.893 where: short stacking energy: -150.628 Base-Backbone interact. energy: -0.001 local terms energy: -165.528307 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -517.111926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.111926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.312154 (E_RNA) where: Base-Base interactions energy: -364.205 where: short stacking energy: -142.230 Base-Backbone interact. energy: -0.167 local terms energy: -152.940422 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -45.318 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: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -522.814246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.814246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.029492 (E_RNA) where: Base-Base interactions energy: -372.977 where: short stacking energy: -145.885 Base-Backbone interact. energy: -0.241 local terms energy: -149.811382 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -45.922 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: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -470.279757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.279757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.524269 (E_RNA) where: Base-Base interactions energy: -348.290 where: short stacking energy: -128.473 Base-Backbone interact. energy: -1.011 local terms energy: -122.223568 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -470.247940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.247940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.118447 (E_RNA) where: Base-Base interactions energy: -331.812 where: short stacking energy: -127.414 Base-Backbone interact. energy: -0.016 local terms energy: -141.289849 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -37.916 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: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -437.742590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.742590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.934456 (E_RNA) where: Base-Base interactions energy: -309.721 where: short stacking energy: -118.486 Base-Backbone interact. energy: -1.208 local terms energy: -128.004881 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -368.790475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.790475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.560468 (E_RNA) where: Base-Base interactions energy: -275.296 where: short stacking energy: -104.722 Base-Backbone interact. energy: -0.167 local terms energy: -105.097999 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 11.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -354.728556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.728556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.451213 (E_RNA) where: Base-Base interactions energy: -257.854 where: short stacking energy: -105.088 Base-Backbone interact. energy: -0.735 local terms energy: -102.565841 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -537.810191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.810191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.916595 (E_RNA) where: Base-Base interactions energy: -380.145 where: short stacking energy: -152.475 Base-Backbone interact. energy: -0.003 local terms energy: -160.320810 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.552 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -535.370190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.370190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.141671 (E_RNA) where: Base-Base interactions energy: -380.845 where: short stacking energy: -147.117 Base-Backbone interact. energy: -0.010 local terms energy: -156.115018 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.771 (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: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -535.199336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.199336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.791321 (E_RNA) where: Base-Base interactions energy: -371.110 where: short stacking energy: -144.570 Base-Backbone interact. energy: -0.001 local terms energy: -164.680375 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -526.075182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.075182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.756107 (E_RNA) where: Base-Base interactions energy: -375.237 where: short stacking energy: -151.442 Base-Backbone interact. energy: -0.001 local terms energy: -152.101406 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -516.919717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.919717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.184972 (E_RNA) where: Base-Base interactions energy: -368.183 where: short stacking energy: -144.974 Base-Backbone interact. energy: -0.160 local terms energy: -148.842552 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -45.856 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: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -482.449455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.449455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.987426 (E_RNA) where: Base-Base interactions energy: -334.472 where: short stacking energy: -134.650 Base-Backbone interact. energy: -1.334 local terms energy: -149.181237 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -452.623104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.623104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.482084 (E_RNA) where: Base-Base interactions energy: -336.304 where: short stacking energy: -123.810 Base-Backbone interact. energy: -0.486 local terms energy: -116.691981 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -8.895 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -35.087 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: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -415.871307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.871307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.508114 (E_RNA) where: Base-Base interactions energy: -312.623 where: short stacking energy: -112.538 Base-Backbone interact. energy: 1.965 local terms energy: -110.849896 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -427.895896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.895896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.509643 (E_RNA) where: Base-Base interactions energy: -306.459 where: short stacking energy: -114.439 Base-Backbone interact. energy: -0.598 local terms energy: -123.452602 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -366.237298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.237298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.296080 (E_RNA) where: Base-Base interactions energy: -268.518 where: short stacking energy: -80.133 Base-Backbone interact. energy: 4.674 local terms energy: -106.441625 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -23.707 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -548.264851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.264851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.387550 (E_RNA) where: Base-Base interactions energy: -386.967 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.003 local terms energy: -161.572639 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -550.747408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.747408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.071690 (E_RNA) where: Base-Base interactions energy: -388.783 where: short stacking energy: -154.816 Base-Backbone interact. energy: -0.004 local terms energy: -162.284315 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -50.340 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: 358 Temperature: 1.000000 Total energy: -541.430456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.430456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.709171 (E_RNA) where: Base-Base interactions energy: -383.529 where: short stacking energy: -155.585 Base-Backbone interact. energy: -0.016 local terms energy: -158.164019 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -49.254 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: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -528.636336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.636336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.983648 (E_RNA) where: Base-Base interactions energy: -374.727 where: short stacking energy: -148.641 Base-Backbone interact. energy: -0.000 local terms energy: -154.256197 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -505.665746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.665746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.098058 (E_RNA) where: Base-Base interactions energy: -356.150 where: short stacking energy: -132.708 Base-Backbone interact. energy: -0.428 local terms energy: -149.520997 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -467.523330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.523330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.106512 (E_RNA) where: Base-Base interactions energy: -343.315 where: short stacking energy: -132.856 Base-Backbone interact. energy: 0.359 local terms energy: -131.150736 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -457.913873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.913873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.655543 (E_RNA) where: Base-Base interactions energy: -327.235 where: short stacking energy: -121.388 Base-Backbone interact. energy: 0.846 local terms energy: -132.266481 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -394.856319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.856319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.202711 (E_RNA) where: Base-Base interactions energy: -287.387 where: short stacking energy: -97.337 Base-Backbone interact. energy: -0.507 local terms energy: -112.308843 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -432.402636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.402636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.965809 (E_RNA) where: Base-Base interactions energy: -310.301 where: short stacking energy: -117.558 Base-Backbone interact. energy: 1.295 local terms energy: -125.959867 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -36.070 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: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -349.124386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.124386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.270916 (E_RNA) where: Base-Base interactions energy: -245.782 where: short stacking energy: -81.602 Base-Backbone interact. energy: 1.096 local terms energy: -117.513149 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.928 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -548.898744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.898744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.289907 (E_RNA) where: Base-Base interactions energy: -387.454 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.007 local terms energy: -161.828820 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -547.049741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.049741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.213634 (E_RNA) where: Base-Base interactions energy: -380.972 where: short stacking energy: -148.252 Base-Backbone interact. energy: -0.001 local terms energy: -166.240909 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -537.458761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.458761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.731578 (E_RNA) where: Base-Base interactions energy: -376.851 where: short stacking energy: -142.549 Base-Backbone interact. energy: -0.044 local terms energy: -160.836663 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -44.122 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: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -529.446423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.446423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.637013 (E_RNA) where: Base-Base interactions energy: -385.994 where: short stacking energy: -152.572 Base-Backbone interact. energy: -0.001 local terms energy: -143.641614 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -47.294 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: 359 Temperature: 1.100000 Total energy: -519.628878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.628878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.768211 (E_RNA) where: Base-Base interactions energy: -366.495 where: short stacking energy: -144.992 Base-Backbone interact. energy: -0.498 local terms energy: -152.775715 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -462.156710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.156710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.866238 (E_RNA) where: Base-Base interactions energy: -324.101 where: short stacking energy: -122.461 Base-Backbone interact. energy: -1.812 local terms energy: -137.953676 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -463.880215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.880215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.859962 (E_RNA) where: Base-Base interactions energy: -335.627 where: short stacking energy: -127.841 Base-Backbone interact. energy: -0.608 local terms energy: -131.624743 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -431.869562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.869562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.200509 (E_RNA) where: Base-Base interactions energy: -314.721 where: short stacking energy: -112.407 Base-Backbone interact. energy: 0.491 local terms energy: -119.970557 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -375.196109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.196109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.702034 (E_RNA) where: Base-Base interactions energy: -264.810 where: short stacking energy: -87.731 Base-Backbone interact. energy: -0.524 local terms energy: -115.368245 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -320.040576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.040576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.380422 (E_RNA) where: Base-Base interactions energy: -223.860 where: short stacking energy: -83.325 Base-Backbone interact. energy: -0.006 local terms energy: -112.643280 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 16.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -553.491636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.491636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.834559 (E_RNA) where: Base-Base interactions energy: -387.544 where: short stacking energy: -149.811 Base-Backbone interact. energy: -0.001 local terms energy: -166.289622 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -541.438824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.438824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.550378 (E_RNA) where: Base-Base interactions energy: -384.066 where: short stacking energy: -147.833 Base-Backbone interact. energy: -0.032 local terms energy: -157.452936 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -50.256 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: 360 Temperature: 1.000000 Total energy: -537.371782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.371782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.871501 (E_RNA) where: Base-Base interactions energy: -380.893 where: short stacking energy: -149.701 Base-Backbone interact. energy: -0.004 local terms energy: -156.974192 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -535.755621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.755621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.007816 (E_RNA) where: Base-Base interactions energy: -381.737 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.157 local terms energy: -154.114277 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.651 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: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -514.555046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.555046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.701440 (E_RNA) where: Base-Base interactions energy: -366.367 where: short stacking energy: -147.860 Base-Backbone interact. energy: -0.010 local terms energy: -148.324902 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -473.632760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.632760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.825782 (E_RNA) where: Base-Base interactions energy: -337.338 where: short stacking energy: -122.634 Base-Backbone interact. energy: -0.303 local terms energy: -137.185294 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -463.732888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.732888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.886553 (E_RNA) where: Base-Base interactions energy: -324.715 where: short stacking energy: -118.514 Base-Backbone interact. energy: -0.655 local terms energy: -139.516681 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -38.187 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: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -442.681793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.681793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.941820 (E_RNA) where: Base-Base interactions energy: -324.599 where: short stacking energy: -115.172 Base-Backbone interact. energy: 1.284 local terms energy: -121.626207 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 2.260 (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: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -364.463450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.463450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.408514 (E_RNA) where: Base-Base interactions energy: -265.326 where: short stacking energy: -97.627 Base-Backbone interact. energy: -0.324 local terms energy: -102.758253 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 3.945 (S_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: 360 Temperature: 1.350000 Total energy: -393.165082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.165082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.914186 (E_RNA) where: Base-Base interactions energy: -274.679 where: short stacking energy: -99.710 Base-Backbone interact. energy: -0.175 local terms energy: -121.060377 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -558.410414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.410414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.568275 (E_RNA) where: Base-Base interactions energy: -392.933 where: short stacking energy: -156.247 Base-Backbone interact. energy: 1.055 local terms energy: -166.690757 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -50.926 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: 361 Temperature: 0.950000 Total energy: -540.592521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.592521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.745177 (E_RNA) where: Base-Base interactions energy: -382.220 where: short stacking energy: -151.713 Base-Backbone interact. energy: -0.035 local terms energy: -158.490806 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -537.064145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.064145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.417482 (E_RNA) where: Base-Base interactions energy: -384.062 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.001 local terms energy: -153.355050 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -545.485282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.485282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.581089 (E_RNA) where: Base-Base interactions energy: -388.764 where: short stacking energy: -153.486 Base-Backbone interact. energy: -0.001 local terms energy: -158.277195 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -504.403468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.403468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.614206 (E_RNA) where: Base-Base interactions energy: -365.454 where: short stacking energy: -142.363 Base-Backbone interact. energy: -0.008 local terms energy: -139.151650 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -44.901 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: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -461.102052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.102052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.569481 (E_RNA) where: Base-Base interactions energy: -323.026 where: short stacking energy: -115.103 Base-Backbone interact. energy: -0.070 local terms energy: -139.473587 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -455.480108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.480108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.680286 (E_RNA) where: Base-Base interactions energy: -327.026 where: short stacking energy: -122.524 Base-Backbone interact. energy: 0.987 local terms energy: -132.459112 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -451.061624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.061624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.303711 (E_RNA) where: Base-Base interactions energy: -327.176 where: short stacking energy: -121.274 Base-Backbone interact. energy: 0.361 local terms energy: -126.489307 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -329.005415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.005415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.421846 (E_RNA) where: Base-Base interactions energy: -241.051 where: short stacking energy: -88.623 Base-Backbone interact. energy: 0.405 local terms energy: -101.776308 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -20.782 Dist. restrs. and SS energy: 13.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -410.139782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.139782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.541885 (E_RNA) where: Base-Base interactions energy: -307.218 where: short stacking energy: -111.112 Base-Backbone interact. energy: 1.386 local terms energy: -107.708934 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -546.460408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.460408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.632609 (E_RNA) where: Base-Base interactions energy: -382.042 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.010 local terms energy: -164.580606 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -47.578 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: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -547.456306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.456306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.671789 (E_RNA) where: Base-Base interactions energy: -387.202 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.002 local terms energy: -160.467328 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -50.201 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: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -538.029075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.029075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.323004 (E_RNA) where: Base-Base interactions energy: -373.566 where: short stacking energy: -148.217 Base-Backbone interact. energy: -0.000 local terms energy: -164.756953 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -48.960 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: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -527.965282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.965282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.232180 (E_RNA) where: Base-Base interactions energy: -383.498 where: short stacking energy: -147.966 Base-Backbone interact. energy: -0.001 local terms energy: -144.841561 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -512.721931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.721931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.852789 (E_RNA) where: Base-Base interactions energy: -365.370 where: short stacking energy: -141.416 Base-Backbone interact. energy: -0.030 local terms energy: -147.452949 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -47.825 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: 362 Temperature: 1.150000 Total energy: -462.186871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.186871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.435351 (E_RNA) where: Base-Base interactions energy: -336.205 where: short stacking energy: -120.918 Base-Backbone interact. energy: 2.262 local terms energy: -129.492046 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -33.701 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: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -440.263066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.263066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.943006 (E_RNA) where: Base-Base interactions energy: -314.748 where: short stacking energy: -113.629 Base-Backbone interact. energy: 2.666 local terms energy: -128.860492 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -442.721899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.721899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.351870 (E_RNA) where: Base-Base interactions energy: -321.733 where: short stacking energy: -121.700 Base-Backbone interact. energy: 0.080 local terms energy: -124.906469 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -408.111094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.111094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.157805 (E_RNA) where: Base-Base interactions energy: -289.172 where: short stacking energy: -104.221 Base-Backbone interact. energy: -0.332 local terms energy: -120.653593 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -31.440 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: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -333.464448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.464448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.793882 (E_RNA) where: Base-Base interactions energy: -230.378 where: short stacking energy: -91.354 Base-Backbone interact. energy: -0.614 local terms energy: -111.801579 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 9.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -555.252741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.252741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.321005 (E_RNA) where: Base-Base interactions energy: -390.358 where: short stacking energy: -151.337 Base-Backbone interact. energy: -0.008 local terms energy: -164.954801 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -50.570 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: 363 Temperature: 0.950000 Total energy: -547.199719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.199719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.352289 (E_RNA) where: Base-Base interactions energy: -391.469 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.019 local terms energy: -155.864443 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -536.504777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.504777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.773129 (E_RNA) where: Base-Base interactions energy: -376.457 where: short stacking energy: -149.703 Base-Backbone interact. energy: -0.013 local terms energy: -160.368251 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -528.370345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.370345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.595821 (E_RNA) where: Base-Base interactions energy: -376.457 where: short stacking energy: -142.891 Base-Backbone interact. energy: -0.874 local terms energy: -151.264772 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -44.744 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: 363 Temperature: 1.100000 Total energy: -525.355707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.355707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.931251 (E_RNA) where: Base-Base interactions energy: -374.863 where: short stacking energy: -146.629 Base-Backbone interact. energy: -0.001 local terms energy: -151.067400 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -482.076055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.076055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.311087 (E_RNA) where: Base-Base interactions energy: -345.194 where: short stacking energy: -124.525 Base-Backbone interact. energy: 3.830 local terms energy: -140.946670 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -34.549 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: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -477.631765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.631765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.421574 (E_RNA) where: Base-Base interactions energy: -350.706 where: short stacking energy: -128.680 Base-Backbone interact. energy: -1.506 local terms energy: -126.209358 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -35.946 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: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -438.742685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.742685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.848367 (E_RNA) where: Base-Base interactions energy: -312.843 where: short stacking energy: -116.723 Base-Backbone interact. energy: 0.480 local terms energy: -129.485494 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -36.467 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: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -415.336398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.336398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.665195 (E_RNA) where: Base-Base interactions energy: -288.633 where: short stacking energy: -105.264 Base-Backbone interact. energy: -0.492 local terms energy: -131.540267 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -31.791 Dist. restrs. and SS energy: 5.329 (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: 363 Temperature: 1.350000 Total energy: -349.053751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.053751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.660399 (E_RNA) where: Base-Base interactions energy: -246.830 where: short stacking energy: -85.959 Base-Backbone interact. energy: -1.096 local terms energy: -107.734376 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 6.607 (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: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -549.952142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.952142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.420387 (E_RNA) where: Base-Base interactions energy: -387.778 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.096 local terms energy: -162.546528 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -50.110 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: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -542.828292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.828292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.008308 (E_RNA) where: Base-Base interactions energy: -378.433 where: short stacking energy: -144.546 Base-Backbone interact. energy: -0.047 local terms energy: -164.528575 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -45.008 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: 364 Temperature: 1.000000 Total energy: -534.888501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.888501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.039698 (E_RNA) where: Base-Base interactions energy: -371.588 where: short stacking energy: -142.662 Base-Backbone interact. energy: -0.058 local terms energy: -163.393384 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -44.927 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: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -537.388361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.388361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.637120 (E_RNA) where: Base-Base interactions energy: -379.211 where: short stacking energy: -151.041 Base-Backbone interact. energy: -0.044 local terms energy: -158.465184 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -478.086564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.086564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.570800 (E_RNA) where: Base-Base interactions energy: -334.544 where: short stacking energy: -127.909 Base-Backbone interact. energy: -2.580 local terms energy: -141.446462 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -37.810 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: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -514.082757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.082757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.385557 (E_RNA) where: Base-Base interactions energy: -369.817 where: short stacking energy: -135.824 Base-Backbone interact. energy: -0.026 local terms energy: -144.542765 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -459.016027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.016027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.289613 (E_RNA) where: Base-Base interactions energy: -328.598 where: short stacking energy: -116.686 Base-Backbone interact. energy: 0.705 local terms energy: -132.396790 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -35.193 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: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -441.909829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.909829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.448617 (E_RNA) where: Base-Base interactions energy: -322.271 where: short stacking energy: -118.083 Base-Backbone interact. energy: -0.028 local terms energy: -124.149322 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -434.772319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.772319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.198834 (E_RNA) where: Base-Base interactions energy: -305.379 where: short stacking energy: -110.505 Base-Backbone interact. energy: -0.564 local terms energy: -130.256302 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -359.899047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.899047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.987815 (E_RNA) where: Base-Base interactions energy: -252.143 where: short stacking energy: -93.030 Base-Backbone interact. energy: -0.405 local terms energy: -112.439186 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -24.167 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: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -545.833687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.833687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.058825 (E_RNA) where: Base-Base interactions energy: -392.764 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.018 local terms energy: -153.276996 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -45.511 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: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -540.730260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.730260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.358111 (E_RNA) where: Base-Base interactions energy: -385.072 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.003 local terms energy: -156.283823 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -48.853 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: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -535.547873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.547873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.809634 (E_RNA) where: Base-Base interactions energy: -377.116 where: short stacking energy: -148.354 Base-Backbone interact. energy: -0.291 local terms energy: -158.401983 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -497.333386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.333386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.272757 (E_RNA) where: Base-Base interactions energy: -353.769 where: short stacking energy: -125.834 Base-Backbone interact. energy: 1.863 local terms energy: -146.366359 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -40.857 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: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -524.572038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.572038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.173744 (E_RNA) where: Base-Base interactions energy: -374.001 where: short stacking energy: -143.069 Base-Backbone interact. energy: -0.002 local terms energy: -151.171150 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -51.328 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: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -521.443241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.443241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.673939 (E_RNA) where: Base-Base interactions energy: -375.046 where: short stacking energy: -147.617 Base-Backbone interact. energy: -0.212 local terms energy: -146.416499 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -48.836 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: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -460.893410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.893410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.310014 (E_RNA) where: Base-Base interactions energy: -333.816 where: short stacking energy: -121.725 Base-Backbone interact. energy: 2.925 local terms energy: -130.418693 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -447.124025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.124025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.953537 (E_RNA) where: Base-Base interactions energy: -318.558 where: short stacking energy: -111.800 Base-Backbone interact. energy: -0.425 local terms energy: -128.970918 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -432.342158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.342158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.812846 (E_RNA) where: Base-Base interactions energy: -314.015 where: short stacking energy: -106.621 Base-Backbone interact. energy: -0.602 local terms energy: -125.110955 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -348.901224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.901224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.431862 (E_RNA) where: Base-Base interactions energy: -254.285 where: short stacking energy: -85.596 Base-Backbone interact. energy: 0.193 local terms energy: -102.340153 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 7.531 (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: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -544.661333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.661333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.192923 (E_RNA) where: Base-Base interactions energy: -384.412 where: short stacking energy: -156.134 Base-Backbone interact. energy: -0.026 local terms energy: -160.755016 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -48.409 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: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -544.120623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.120623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.278187 (E_RNA) where: Base-Base interactions energy: -389.776 where: short stacking energy: -154.551 Base-Backbone interact. energy: -0.002 local terms energy: -154.500392 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -46.790 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: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -488.117628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.117628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.220909 (E_RNA) where: Base-Base interactions energy: -341.150 where: short stacking energy: -128.622 Base-Backbone interact. energy: -0.696 local terms energy: -147.374593 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -530.856202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.856202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.057974 (E_RNA) where: Base-Base interactions energy: -385.574 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.124 local terms energy: -145.359863 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -520.947369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.947369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.225682 (E_RNA) where: Base-Base interactions energy: -367.838 where: short stacking energy: -148.713 Base-Backbone interact. energy: -0.047 local terms energy: -153.340860 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -529.723695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.723695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.215837 (E_RNA) where: Base-Base interactions energy: -366.855 where: short stacking energy: -145.332 Base-Backbone interact. energy: -0.097 local terms energy: -163.264246 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -43.946 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: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -446.409888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.409888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.288504 (E_RNA) where: Base-Base interactions energy: -320.627 where: short stacking energy: -120.673 Base-Backbone interact. energy: 1.144 local terms energy: -127.805842 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -36.001 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: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -457.070566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.070566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.955484 (E_RNA) where: Base-Base interactions energy: -338.554 where: short stacking energy: -120.398 Base-Backbone interact. energy: -0.001 local terms energy: -119.400615 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -30.425 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: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -435.172396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.172396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.045590 (E_RNA) where: Base-Base interactions energy: -305.483 where: short stacking energy: -108.635 Base-Backbone interact. energy: 0.781 local terms energy: -132.344075 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -36.932 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: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -355.666206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.666206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.835462 (E_RNA) where: Base-Base interactions energy: -248.540 where: short stacking energy: -82.231 Base-Backbone interact. energy: 0.489 local terms energy: -113.784273 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -23.416 Dist. restrs. and SS energy: 6.169 (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: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -549.573669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.573669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.763906 (E_RNA) where: Base-Base interactions energy: -391.572 where: short stacking energy: -156.158 Base-Backbone interact. energy: -0.005 local terms energy: -158.186674 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -47.794 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: 367 Temperature: 0.950000 Total energy: -532.000822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.000822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.353487 (E_RNA) where: Base-Base interactions energy: -381.653 where: short stacking energy: -149.950 Base-Backbone interact. energy: -0.099 local terms energy: -150.601228 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -47.452 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: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -496.616406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.616406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.715985 (E_RNA) where: Base-Base interactions energy: -351.465 where: short stacking energy: -132.031 Base-Backbone interact. energy: -0.450 local terms energy: -145.801059 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 1.100 (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: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -525.642625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.642625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.095863 (E_RNA) where: Base-Base interactions energy: -382.569 where: short stacking energy: -156.457 Base-Backbone interact. energy: -0.004 local terms energy: -143.522664 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -48.372 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: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -519.566393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.566393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.956663 (E_RNA) where: Base-Base interactions energy: -372.088 where: short stacking energy: -149.063 Base-Backbone interact. energy: -0.002 local terms energy: -147.866514 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -49.830 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: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -513.519029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.519029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.853662 (E_RNA) where: Base-Base interactions energy: -361.458 where: short stacking energy: -143.131 Base-Backbone interact. energy: -0.007 local terms energy: -153.417730 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -440.540538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.540538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.448383 (E_RNA) where: Base-Base interactions energy: -318.197 where: short stacking energy: -120.709 Base-Backbone interact. energy: -0.197 local terms energy: -126.054582 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -456.720029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.720029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.527638 (E_RNA) where: Base-Base interactions energy: -329.345 where: short stacking energy: -123.302 Base-Backbone interact. energy: -1.746 local terms energy: -126.436118 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -35.873 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: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -442.423107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.423107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.791282 (E_RNA) where: Base-Base interactions energy: -327.244 where: short stacking energy: -122.695 Base-Backbone interact. energy: -0.608 local terms energy: -115.938467 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -31.644 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: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -353.565477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.565477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.044961 (E_RNA) where: Base-Base interactions energy: -270.632 where: short stacking energy: -91.631 Base-Backbone interact. energy: -0.190 local terms energy: -87.222929 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 4.479 (S_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: 368 Temperature: 0.900000 Total energy: -542.826844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.826844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.103868 (E_RNA) where: Base-Base interactions energy: -376.305 where: short stacking energy: -151.821 Base-Backbone interact. energy: -0.004 local terms energy: -166.794753 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -51.231 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: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -545.232446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.232446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.318338 (E_RNA) where: Base-Base interactions energy: -384.518 where: short stacking energy: -153.959 Base-Backbone interact. energy: -0.003 local terms energy: -160.796884 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -49.549 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: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -538.435786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.435786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.451993 (E_RNA) where: Base-Base interactions energy: -380.670 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.205 local terms energy: -157.576768 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.016 (S_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: 368 Temperature: 1.050000 Total energy: -505.807442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.807442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.883279 (E_RNA) where: Base-Base interactions energy: -355.058 where: short stacking energy: -132.078 Base-Backbone interact. energy: -1.819 local terms energy: -151.006287 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 2.076 (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: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -514.845006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.845006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.029235 (E_RNA) where: Base-Base interactions energy: -367.200 where: short stacking energy: -144.746 Base-Backbone interact. energy: -0.031 local terms energy: -150.175285 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -517.938802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.938802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.399623 (E_RNA) where: Base-Base interactions energy: -362.941 where: short stacking energy: -138.100 Base-Backbone interact. energy: -0.028 local terms energy: -155.430163 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -458.036409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.036409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.634793 (E_RNA) where: Base-Base interactions energy: -343.744 where: short stacking energy: -125.448 Base-Backbone interact. energy: 1.458 local terms energy: -116.348064 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -37.639 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: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -446.804335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.804335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.900441 (E_RNA) where: Base-Base interactions energy: -317.783 where: short stacking energy: -119.877 Base-Backbone interact. energy: -0.299 local terms energy: -130.818755 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 2.096 (S_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: 368 Temperature: 1.300000 Total energy: -429.504672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.504672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.633182 (E_RNA) where: Base-Base interactions energy: -315.919 where: short stacking energy: -118.464 Base-Backbone interact. energy: 2.500 local terms energy: -118.354178 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -318.422159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.422159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.500641 (E_RNA) where: Base-Base interactions energy: -225.232 where: short stacking energy: -83.633 Base-Backbone interact. energy: -0.544 local terms energy: -102.355221 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 9.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -553.374782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.374782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.716123 (E_RNA) where: Base-Base interactions energy: -388.874 where: short stacking energy: -150.593 Base-Backbone interact. energy: -0.001 local terms energy: -164.841110 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -49.235 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: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -547.649183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.649183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.852504 (E_RNA) where: Base-Base interactions energy: -388.490 where: short stacking energy: -153.335 Base-Backbone interact. energy: -0.002 local terms energy: -159.360644 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -534.074767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.074767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.551009 (E_RNA) where: Base-Base interactions energy: -375.605 where: short stacking energy: -144.115 Base-Backbone interact. energy: -0.588 local terms energy: -158.358084 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -44.180 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: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -523.400265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.400265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.075329 (E_RNA) where: Base-Base interactions energy: -368.512 where: short stacking energy: -148.022 Base-Backbone interact. energy: -0.005 local terms energy: -155.667772 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -477.504151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.504151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.495738 (E_RNA) where: Base-Base interactions energy: -343.244 where: short stacking energy: -119.476 Base-Backbone interact. energy: 1.480 local terms energy: -137.732020 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -34.709 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -524.164777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.164777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.279033 (E_RNA) where: Base-Base interactions energy: -374.846 where: short stacking energy: -147.938 Base-Backbone interact. energy: -0.013 local terms energy: -149.420225 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -47.483 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: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -459.357231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.357231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.044857 (E_RNA) where: Base-Base interactions energy: -337.306 where: short stacking energy: -127.463 Base-Backbone interact. energy: 0.266 local terms energy: -124.005075 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -434.500181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.500181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.979275 (E_RNA) where: Base-Base interactions energy: -309.343 where: short stacking energy: -112.562 Base-Backbone interact. energy: 0.489 local terms energy: -127.124672 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -435.143589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.143589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.600450 (E_RNA) where: Base-Base interactions energy: -317.402 where: short stacking energy: -104.171 Base-Backbone interact. energy: -1.897 local terms energy: -118.301361 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -30.391 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -339.435548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.435548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.075010 (E_RNA) where: Base-Base interactions energy: -240.080 where: short stacking energy: -78.876 Base-Backbone interact. energy: -0.466 local terms energy: -113.529744 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 14.639 (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: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -551.869064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.869064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.122909 (E_RNA) where: Base-Base interactions energy: -390.398 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.001 local terms energy: -161.723583 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -541.774746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.774746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.898185 (E_RNA) where: Base-Base interactions energy: -383.252 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.219 local terms energy: -158.427356 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -46.786 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: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -535.335123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.335123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.656130 (E_RNA) where: Base-Base interactions energy: -376.758 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.044 local terms energy: -158.853868 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -48.379 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: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -536.942573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.942573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.779480 (E_RNA) where: Base-Base interactions energy: -375.896 where: short stacking energy: -147.679 Base-Backbone interact. energy: -0.067 local terms energy: -161.816924 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -48.321 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: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -511.612362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.612362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.730841 (E_RNA) where: Base-Base interactions energy: -368.499 where: short stacking energy: -140.642 Base-Backbone interact. energy: -0.250 local terms energy: -142.982254 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -45.896 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: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -470.894802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.894802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.277988 (E_RNA) where: Base-Base interactions energy: -343.564 where: short stacking energy: -118.183 Base-Backbone interact. energy: -0.561 local terms energy: -128.153282 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -444.771796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.771796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.297565 (E_RNA) where: Base-Base interactions energy: -319.507 where: short stacking energy: -114.439 Base-Backbone interact. energy: 7.760 local terms energy: -136.253204 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -456.378708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.378708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.394156 (E_RNA) where: Base-Base interactions energy: -334.941 where: short stacking energy: -121.239 Base-Backbone interact. energy: 0.675 local terms energy: -125.127743 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -413.528316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.528316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.272974 (E_RNA) where: Base-Base interactions energy: -291.717 where: short stacking energy: -113.586 Base-Backbone interact. energy: 3.004 local terms energy: -129.559931 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -361.715222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.715222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.510798 (E_RNA) where: Base-Base interactions energy: -260.715 where: short stacking energy: -87.133 Base-Backbone interact. energy: -0.602 local terms energy: -104.193795 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -553.836141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.836141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.066923 (E_RNA) where: Base-Base interactions energy: -388.470 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.042 local terms energy: -165.555074 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -50.600 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: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -548.126778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.126778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.205935 (E_RNA) where: Base-Base interactions energy: -386.008 where: short stacking energy: -151.577 Base-Backbone interact. energy: -0.239 local terms energy: -161.959399 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -48.659 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: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -536.231605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.231605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.738456 (E_RNA) where: Base-Base interactions energy: -379.621 where: short stacking energy: -150.000 Base-Backbone interact. energy: -0.597 local terms energy: -156.520776 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -48.907 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: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -518.278904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.278904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.717305 (E_RNA) where: Base-Base interactions energy: -368.421 where: short stacking energy: -141.177 Base-Backbone interact. energy: -0.004 local terms energy: -150.292204 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -524.069146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.069146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.223511 (E_RNA) where: Base-Base interactions energy: -371.459 where: short stacking energy: -146.035 Base-Backbone interact. energy: -0.027 local terms energy: -152.737182 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -457.300821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.300821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.744773 (E_RNA) where: Base-Base interactions energy: -325.847 where: short stacking energy: -125.502 Base-Backbone interact. energy: -0.367 local terms energy: -131.530435 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -40.276 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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -475.521653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.521653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.236203 (E_RNA) where: Base-Base interactions energy: -349.859 where: short stacking energy: -133.250 Base-Backbone interact. energy: 3.697 local terms energy: -130.073879 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -453.362039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.362039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.896172 (E_RNA) where: Base-Base interactions energy: -342.655 where: short stacking energy: -121.465 Base-Backbone interact. energy: -0.837 local terms energy: -110.404260 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -30.732 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: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -433.882006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.882006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.341455 (E_RNA) where: Base-Base interactions energy: -320.399 where: short stacking energy: -115.358 Base-Backbone interact. energy: 1.535 local terms energy: -115.477462 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -345.359237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.359237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.025245 (E_RNA) where: Base-Base interactions energy: -247.104 where: short stacking energy: -89.655 Base-Backbone interact. energy: -0.014 local terms energy: -107.906830 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -23.574 Dist. restrs. and SS energy: 9.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -548.119748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.119748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.540148 (E_RNA) where: Base-Base interactions energy: -392.692 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.334 local terms energy: -155.514321 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -47.482 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: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -543.919929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.919929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.473583 (E_RNA) where: Base-Base interactions energy: -384.015 where: short stacking energy: -150.442 Base-Backbone interact. energy: -0.003 local terms energy: -160.455050 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -49.670 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: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -520.220506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.220506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.404139 (E_RNA) where: Base-Base interactions energy: -366.078 where: short stacking energy: -143.551 Base-Backbone interact. energy: -0.010 local terms energy: -154.315987 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -48.211 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: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -534.656438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.656438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.999924 (E_RNA) where: Base-Base interactions energy: -372.822 where: short stacking energy: -145.474 Base-Backbone interact. energy: -0.002 local terms energy: -162.176385 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -521.947286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.947286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.001275 (E_RNA) where: Base-Base interactions energy: -372.648 where: short stacking energy: -148.301 Base-Backbone interact. energy: -0.594 local terms energy: -148.758486 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -45.748 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: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -448.644993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.644993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.475196 (E_RNA) where: Base-Base interactions energy: -323.453 where: short stacking energy: -117.101 Base-Backbone interact. energy: 1.177 local terms energy: -129.206922 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -439.634892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.634892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.256871 (E_RNA) where: Base-Base interactions energy: -316.123 where: short stacking energy: -112.747 Base-Backbone interact. energy: 0.253 local terms energy: -125.386190 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -29.755 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: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -474.960520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.960520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.988375 (E_RNA) where: Base-Base interactions energy: -335.347 where: short stacking energy: -130.488 Base-Backbone interact. energy: -2.612 local terms energy: -138.029904 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -431.657179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.657179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.593662 (E_RNA) where: Base-Base interactions energy: -313.618 where: short stacking energy: -114.198 Base-Backbone interact. energy: -0.322 local terms energy: -120.653909 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 2.936 (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: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -371.200701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.200701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.745304 (E_RNA) where: Base-Base interactions energy: -253.359 where: short stacking energy: -95.832 Base-Backbone interact. energy: -0.256 local terms energy: -123.130907 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -554.087758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.087758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.255114 (E_RNA) where: Base-Base interactions energy: -394.518 where: short stacking energy: -152.759 Base-Backbone interact. energy: -0.008 local terms energy: -159.987103 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -546.259346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.259346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.423668 (E_RNA) where: Base-Base interactions energy: -387.458 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.003 local terms energy: -158.970566 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -523.410287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.410287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.991469 (E_RNA) where: Base-Base interactions energy: -380.465 where: short stacking energy: -150.142 Base-Backbone interact. energy: -0.003 local terms energy: -145.286770 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -525.696092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.696092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.020075 (E_RNA) where: Base-Base interactions energy: -368.239 where: short stacking energy: -140.248 Base-Backbone interact. energy: -0.001 local terms energy: -159.104852 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -43.462 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -522.224658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.224658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.487485 (E_RNA) where: Base-Base interactions energy: -377.705 where: short stacking energy: -150.160 Base-Backbone interact. energy: -0.156 local terms energy: -144.626149 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -47.223 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: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -450.771387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.771387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.518392 (E_RNA) where: Base-Base interactions energy: -321.948 where: short stacking energy: -117.974 Base-Backbone interact. energy: -0.453 local terms energy: -130.117444 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -31.603 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: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -448.925279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.925279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.245960 (E_RNA) where: Base-Base interactions energy: -318.805 where: short stacking energy: -114.371 Base-Backbone interact. energy: 2.854 local terms energy: -137.216948 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.922 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -448.593037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.593037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.351805 (E_RNA) where: Base-Base interactions energy: -319.100 where: short stacking energy: -121.216 Base-Backbone interact. energy: 0.162 local terms energy: -131.413684 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -406.798897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.798897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.683555 (E_RNA) where: Base-Base interactions energy: -287.561 where: short stacking energy: -107.953 Base-Backbone interact. energy: -0.523 local terms energy: -120.599524 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -354.042953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.042953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.160948 (E_RNA) where: Base-Base interactions energy: -248.147 where: short stacking energy: -91.174 Base-Backbone interact. energy: 0.400 local terms energy: -111.414354 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 5.118 (S_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: 374 Temperature: 0.900000 Total energy: -549.805235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.805235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.159049 (E_RNA) where: Base-Base interactions energy: -390.456 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.002 local terms energy: -159.700839 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -51.556 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: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -546.929215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.929215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.158452 (E_RNA) where: Base-Base interactions energy: -389.571 where: short stacking energy: -154.943 Base-Backbone interact. energy: -0.004 local terms energy: -159.468215 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.884 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -532.588923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.588923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.841595 (E_RNA) where: Base-Base interactions energy: -383.968 where: short stacking energy: -150.770 Base-Backbone interact. energy: -0.120 local terms energy: -148.753093 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -48.153 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: 374 Temperature: 1.050000 Total energy: -523.386279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.386279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.570019 (E_RNA) where: Base-Base interactions energy: -380.572 where: short stacking energy: -152.547 Base-Backbone interact. energy: -0.006 local terms energy: -143.282040 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -525.973742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.973742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.347251 (E_RNA) where: Base-Base interactions energy: -370.871 where: short stacking energy: -144.711 Base-Backbone interact. energy: -0.002 local terms energy: -155.474536 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -50.187 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: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -474.728303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.728303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.990410 (E_RNA) where: Base-Base interactions energy: -343.811 where: short stacking energy: -128.873 Base-Backbone interact. energy: 4.092 local terms energy: -135.271950 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -457.520007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.520007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.927263 (E_RNA) where: Base-Base interactions energy: -319.773 where: short stacking energy: -120.595 Base-Backbone interact. energy: 0.346 local terms energy: -140.499454 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -428.350266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.350266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.499822 (E_RNA) where: Base-Base interactions energy: -310.594 where: short stacking energy: -114.091 Base-Backbone interact. energy: -0.543 local terms energy: -118.548670 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -31.909 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -418.138266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.138266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.837656 (E_RNA) where: Base-Base interactions energy: -313.177 where: short stacking energy: -113.367 Base-Backbone interact. energy: -0.402 local terms energy: -105.258658 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -323.518654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.518654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.903605 (E_RNA) where: Base-Base interactions energy: -232.748 where: short stacking energy: -85.971 Base-Backbone interact. energy: -0.855 local terms energy: -102.301149 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 12.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -546.782932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.782932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.088630 (E_RNA) where: Base-Base interactions energy: -387.120 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.631 local terms energy: -159.338172 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -50.721 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: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -546.822943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.822943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.122477 (E_RNA) where: Base-Base interactions energy: -380.235 where: short stacking energy: -152.537 Base-Backbone interact. energy: -0.006 local terms energy: -166.881889 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -50.789 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: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -539.653246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.653246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.451807 (E_RNA) where: Base-Base interactions energy: -378.948 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.010 local terms energy: -161.493397 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -47.699 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: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -526.623605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.623605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.899568 (E_RNA) where: Base-Base interactions energy: -377.610 where: short stacking energy: -149.231 Base-Backbone interact. energy: -0.008 local terms energy: -149.281666 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -48.501 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: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -531.936414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.936414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.332822 (E_RNA) where: Base-Base interactions energy: -377.004 where: short stacking energy: -145.689 Base-Backbone interact. energy: -0.293 local terms energy: -155.034979 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -47.790 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: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -460.079965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.079965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.729893 (E_RNA) where: Base-Base interactions energy: -324.499 where: short stacking energy: -124.391 Base-Backbone interact. energy: 0.075 local terms energy: -137.305663 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -442.863487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.863487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.055865 (E_RNA) where: Base-Base interactions energy: -326.535 where: short stacking energy: -116.103 Base-Backbone interact. energy: 1.306 local terms energy: -119.826326 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -441.578672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.578672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.796821 (E_RNA) where: Base-Base interactions energy: -314.981 where: short stacking energy: -112.028 Base-Backbone interact. energy: 0.510 local terms energy: -128.325998 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 1.218 (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: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -394.040285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.040285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.916682 (E_RNA) where: Base-Base interactions energy: -278.253 where: short stacking energy: -91.827 Base-Backbone interact. energy: -0.442 local terms energy: -117.221689 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -323.175099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.175099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.084973 (E_RNA) where: Base-Base interactions energy: -240.774 where: short stacking energy: -69.841 Base-Backbone interact. energy: -0.297 local terms energy: -94.014166 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 11.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -558.338533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.338533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.727677 (E_RNA) where: Base-Base interactions energy: -393.923 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.001 local terms energy: -164.803180 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -49.331 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: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -541.446101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.446101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.524312 (E_RNA) where: Base-Base interactions energy: -384.296 where: short stacking energy: -148.182 Base-Backbone interact. energy: -0.291 local terms energy: -156.971236 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -545.700978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.700978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.849141 (E_RNA) where: Base-Base interactions energy: -376.624 where: short stacking energy: -151.708 Base-Backbone interact. energy: -0.002 local terms energy: -169.222915 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -526.601724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.601724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.815791 (E_RNA) where: Base-Base interactions energy: -379.657 where: short stacking energy: -149.443 Base-Backbone interact. energy: -0.018 local terms energy: -147.140166 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -46.183 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: 376 Temperature: 1.100000 Total energy: -514.761114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.761114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.878619 (E_RNA) where: Base-Base interactions energy: -368.900 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.023 local terms energy: -145.955701 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -43.919 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: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -479.452718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.452718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.020655 (E_RNA) where: Base-Base interactions energy: -343.435 where: short stacking energy: -129.584 Base-Backbone interact. energy: 1.406 local terms energy: -138.209374 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -443.542581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.542581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.466744 (E_RNA) where: Base-Base interactions energy: -323.393 where: short stacking energy: -113.706 Base-Backbone interact. energy: 0.009 local terms energy: -125.083340 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -426.094668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.094668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.519882 (E_RNA) where: Base-Base interactions energy: -310.151 where: short stacking energy: -112.792 Base-Backbone interact. energy: -1.677 local terms energy: -117.691720 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -418.571791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.571791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.418749 (E_RNA) where: Base-Base interactions energy: -289.513 where: short stacking energy: -110.160 Base-Backbone interact. energy: -0.607 local terms energy: -130.343273 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -327.953208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.953208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.577624 (E_RNA) where: Base-Base interactions energy: -224.957 where: short stacking energy: -85.604 Base-Backbone interact. energy: -0.674 local terms energy: -118.946590 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -21.521 Dist. restrs. and SS energy: 16.624 (S_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: 377 Temperature: 0.900000 Total energy: -543.416292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.416292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.655022 (E_RNA) where: Base-Base interactions energy: -382.301 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.002 local terms energy: -161.441882 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -547.416898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.416898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.647136 (E_RNA) where: Base-Base interactions energy: -388.122 where: short stacking energy: -152.665 Base-Backbone interact. energy: -0.007 local terms energy: -159.517683 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -46.552 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: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -530.739450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.739450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.012706 (E_RNA) where: Base-Base interactions energy: -377.170 where: short stacking energy: -154.890 Base-Backbone interact. energy: -0.001 local terms energy: -154.550588 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -524.678127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.678127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.106125 (E_RNA) where: Base-Base interactions energy: -369.693 where: short stacking energy: -142.764 Base-Backbone interact. energy: -0.003 local terms energy: -155.409670 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -45.617 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: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -515.472539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.472539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.683755 (E_RNA) where: Base-Base interactions energy: -365.308 where: short stacking energy: -136.298 Base-Backbone interact. energy: 0.173 local terms energy: -150.580252 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 0.211 (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: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -480.498842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.498842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.870594 (E_RNA) where: Base-Base interactions energy: -349.179 where: short stacking energy: -127.830 Base-Backbone interact. energy: 0.568 local terms energy: -133.260222 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -39.056 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: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -457.088143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.088143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.936322 (E_RNA) where: Base-Base interactions energy: -324.626 where: short stacking energy: -120.902 Base-Backbone interact. energy: 0.824 local terms energy: -134.134356 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -35.521 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: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -431.546826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.546826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.426117 (E_RNA) where: Base-Base interactions energy: -298.411 where: short stacking energy: -108.037 Base-Backbone interact. energy: -0.757 local terms energy: -134.258641 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 1.879 (S_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: 377 Temperature: 1.300000 Total energy: -400.515676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.515676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.055195 (E_RNA) where: Base-Base interactions energy: -297.239 where: short stacking energy: -114.643 Base-Backbone interact. energy: 1.774 local terms energy: -107.590317 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 2.540 (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: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -282.582995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.582995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.630051 (E_RNA) where: Base-Base interactions energy: -208.383 where: short stacking energy: -60.446 Base-Backbone interact. energy: -0.112 local terms energy: -90.134767 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 16.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -548.022457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.022457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.349403 (E_RNA) where: Base-Base interactions energy: -384.028 where: short stacking energy: -153.009 Base-Backbone interact. energy: -0.002 local terms energy: -164.319483 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -49.096 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: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -542.864671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.864671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.154314 (E_RNA) where: Base-Base interactions energy: -384.272 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.001 local terms energy: -158.880807 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -538.623163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.623163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.973328 (E_RNA) where: Base-Base interactions energy: -377.158 where: short stacking energy: -151.623 Base-Backbone interact. energy: -0.108 local terms energy: -161.743224 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -521.647932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.647932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.025722 (E_RNA) where: Base-Base interactions energy: -367.071 where: short stacking energy: -148.447 Base-Backbone interact. energy: -0.714 local terms energy: -154.240193 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -43.031 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: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -522.222173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.222173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.636613 (E_RNA) where: Base-Base interactions energy: -365.056 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.002 local terms energy: -157.604618 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -461.441802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.441802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.514973 (E_RNA) where: Base-Base interactions energy: -337.748 where: short stacking energy: -114.841 Base-Backbone interact. energy: -1.386 local terms energy: -123.381034 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 1.073 (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: 378 Temperature: 1.200000 Total energy: -445.253504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.253504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.138219 (E_RNA) where: Base-Base interactions energy: -326.191 where: short stacking energy: -123.304 Base-Backbone interact. energy: -0.905 local terms energy: -127.438550 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.396 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -448.189049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.189049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.739353 (E_RNA) where: Base-Base interactions energy: -321.057 where: short stacking energy: -118.537 Base-Backbone interact. energy: 2.256 local terms energy: -134.938395 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -431.058237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.058237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.562561 (E_RNA) where: Base-Base interactions energy: -312.417 where: short stacking energy: -114.277 Base-Backbone interact. energy: -1.529 local terms energy: -120.616173 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -284.454668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.454668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.228897 (E_RNA) where: Base-Base interactions energy: -201.401 where: short stacking energy: -64.083 Base-Backbone interact. energy: -0.112 local terms energy: -100.913409 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -17.135 Dist. restrs. and SS energy: 17.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -547.964254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.964254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.185682 (E_RNA) where: Base-Base interactions energy: -384.427 where: short stacking energy: -147.636 Base-Backbone interact. energy: -0.034 local terms energy: -163.724647 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -46.214 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: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -543.479269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.479269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.979460 (E_RNA) where: Base-Base interactions energy: -379.673 where: short stacking energy: -139.452 Base-Backbone interact. energy: -0.011 local terms energy: -164.294773 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -46.429 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: 379 Temperature: 1.000000 Total energy: -537.714925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.714925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.869456 (E_RNA) where: Base-Base interactions energy: -383.819 where: short stacking energy: -145.465 Base-Backbone interact. energy: -0.024 local terms energy: -154.026332 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -46.536 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: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -521.848147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.848147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.043355 (E_RNA) where: Base-Base interactions energy: -371.445 where: short stacking energy: -145.178 Base-Backbone interact. energy: -0.043 local terms energy: -150.556071 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -46.088 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: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -522.704747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.704747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.080211 (E_RNA) where: Base-Base interactions energy: -369.868 where: short stacking energy: -144.673 Base-Backbone interact. energy: -0.219 local terms energy: -153.376079 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -444.083795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.083795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.548565 (E_RNA) where: Base-Base interactions energy: -327.892 where: short stacking energy: -115.495 Base-Backbone interact. energy: 0.681 local terms energy: -118.337521 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -447.687601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.687601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.482930 (E_RNA) where: Base-Base interactions energy: -314.691 where: short stacking energy: -118.264 Base-Backbone interact. energy: -0.012 local terms energy: -135.974817 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -433.693074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.693074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.885818 (E_RNA) where: Base-Base interactions energy: -312.422 where: short stacking energy: -118.682 Base-Backbone interact. energy: -1.241 local terms energy: -125.223176 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -429.071504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.071504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.238449 (E_RNA) where: Base-Base interactions energy: -305.317 where: short stacking energy: -114.752 Base-Backbone interact. energy: 2.173 local terms energy: -128.094242 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -287.944995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.944995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.573428 (E_RNA) where: Base-Base interactions energy: -204.683 where: short stacking energy: -70.811 Base-Backbone interact. energy: -0.619 local terms energy: -96.271267 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -16.795 Dist. restrs. and SS energy: 13.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -557.781747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.781747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.254475 (E_RNA) where: Base-Base interactions energy: -394.148 where: short stacking energy: -153.093 Base-Backbone interact. energy: 0.618 local terms energy: -164.724334 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -49.520 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: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -544.322191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.322191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.605471 (E_RNA) where: Base-Base interactions energy: -378.751 where: short stacking energy: -149.574 Base-Backbone interact. energy: -0.056 local terms energy: -165.862270 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -537.928787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.928787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.106560 (E_RNA) where: Base-Base interactions energy: -376.603 where: short stacking energy: -152.793 Base-Backbone interact. energy: 0.242 local terms energy: -161.842330 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -531.622692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.622692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.779386 (E_RNA) where: Base-Base interactions energy: -374.204 where: short stacking energy: -143.603 Base-Backbone interact. energy: -0.004 local terms energy: -157.571644 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -45.980 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: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -530.589615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.589615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.961052 (E_RNA) where: Base-Base interactions energy: -381.439 where: short stacking energy: -152.577 Base-Backbone interact. energy: -0.016 local terms energy: -149.506603 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -51.000 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: 380 Temperature: 1.150000 Total energy: -455.647482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.647482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.076875 (E_RNA) where: Base-Base interactions energy: -327.129 where: short stacking energy: -126.273 Base-Backbone interact. energy: 0.853 local terms energy: -132.801099 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -462.743942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.743942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.760291 (E_RNA) where: Base-Base interactions energy: -321.098 where: short stacking energy: -114.024 Base-Backbone interact. energy: 0.404 local terms energy: -144.066140 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -425.497283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.497283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.156892 (E_RNA) where: Base-Base interactions energy: -299.597 where: short stacking energy: -121.344 Base-Backbone interact. energy: -0.242 local terms energy: -130.318159 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -411.282864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.282864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.511219 (E_RNA) where: Base-Base interactions energy: -295.264 where: short stacking energy: -107.297 Base-Backbone interact. energy: -0.854 local terms energy: -116.392935 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -35.137 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: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -274.466936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.466936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.184119 (E_RNA) where: Base-Base interactions energy: -185.966 where: short stacking energy: -65.182 Base-Backbone interact. energy: -1.119 local terms energy: -99.098868 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 11.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -547.357879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.357879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.573524 (E_RNA) where: Base-Base interactions energy: -383.659 where: short stacking energy: -146.587 Base-Backbone interact. energy: -0.001 local terms energy: -163.913321 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -46.025 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: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -537.069018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.069018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.263158 (E_RNA) where: Base-Base interactions energy: -383.057 where: short stacking energy: -150.788 Base-Backbone interact. energy: -0.001 local terms energy: -154.204672 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -49.560 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: 381 Temperature: 1.000000 Total energy: -532.678090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.678090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.069930 (E_RNA) where: Base-Base interactions energy: -377.838 where: short stacking energy: -147.269 Base-Backbone interact. energy: 0.750 local terms energy: -156.555662 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -530.580470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.580470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.751883 (E_RNA) where: Base-Base interactions energy: -383.349 where: short stacking energy: -148.727 Base-Backbone interact. energy: -0.001 local terms energy: -147.401952 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -43.970 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: 381 Temperature: 1.100000 Total energy: -521.047478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.047478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.044105 (E_RNA) where: Base-Base interactions energy: -377.546 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.005 local terms energy: -146.002345 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -472.289389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.289389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.932960 (E_RNA) where: Base-Base interactions energy: -348.533 where: short stacking energy: -130.089 Base-Backbone interact. energy: -0.157 local terms energy: -126.242723 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -434.444372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.444372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.119287 (E_RNA) where: Base-Base interactions energy: -318.487 where: short stacking energy: -118.840 Base-Backbone interact. energy: -0.346 local terms energy: -118.439894 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -11.583 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -438.850486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.850486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.080746 (E_RNA) where: Base-Base interactions energy: -320.500 where: short stacking energy: -120.607 Base-Backbone interact. energy: 0.168 local terms energy: -123.748514 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -437.801369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.801369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.537163 (E_RNA) where: Base-Base interactions energy: -325.531 where: short stacking energy: -118.668 Base-Backbone interact. energy: 0.274 local terms energy: -113.279448 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -322.781631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.781631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.671057 (E_RNA) where: Base-Base interactions energy: -225.814 where: short stacking energy: -94.124 Base-Backbone interact. energy: 1.673 local terms energy: -117.529827 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -26.906 Dist. restrs. and SS energy: 18.889 (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: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -551.544287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.544287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.681284 (E_RNA) where: Base-Base interactions energy: -387.065 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.052 local terms energy: -164.565019 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -51.447 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: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -543.457709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.457709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.692063 (E_RNA) where: Base-Base interactions energy: -379.360 where: short stacking energy: -146.375 Base-Backbone interact. energy: -0.001 local terms energy: -165.686379 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -535.211085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.211085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.424566 (E_RNA) where: Base-Base interactions energy: -379.388 where: short stacking energy: -145.167 Base-Backbone interact. energy: -0.003 local terms energy: -156.393169 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -523.574771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.574771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.740297 (E_RNA) where: Base-Base interactions energy: -371.630 where: short stacking energy: -148.540 Base-Backbone interact. energy: -0.011 local terms energy: -152.413368 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -526.647061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.647061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.894773 (E_RNA) where: Base-Base interactions energy: -371.856 where: short stacking energy: -146.151 Base-Backbone interact. energy: -0.011 local terms energy: -155.028080 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -48.595 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: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -459.011436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.011436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.289897 (E_RNA) where: Base-Base interactions energy: -321.292 where: short stacking energy: -122.511 Base-Backbone interact. energy: -1.734 local terms energy: -139.263258 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -430.036760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.036760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.546152 (E_RNA) where: Base-Base interactions energy: -303.311 where: short stacking energy: -110.471 Base-Backbone interact. energy: -0.976 local terms energy: -127.259862 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -445.167597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.167597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.512735 (E_RNA) where: Base-Base interactions energy: -319.083 where: short stacking energy: -117.859 Base-Backbone interact. energy: -0.513 local terms energy: -127.917436 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 2.345 (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: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -427.828126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.828126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.467728 (E_RNA) where: Base-Base interactions energy: -309.991 where: short stacking energy: -113.666 Base-Backbone interact. energy: 1.189 local terms energy: -123.665337 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -32.421 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -305.526520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.526520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.019646 (E_RNA) where: Base-Base interactions energy: -215.573 where: short stacking energy: -83.466 Base-Backbone interact. energy: -0.194 local terms energy: -103.253076 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -22.701 Dist. restrs. and SS energy: 13.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -549.934704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.934704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.193421 (E_RNA) where: Base-Base interactions energy: -377.740 where: short stacking energy: -150.405 Base-Backbone interact. energy: -0.030 local terms energy: -172.423118 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -48.028 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: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -547.557319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.557319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.841409 (E_RNA) where: Base-Base interactions energy: -385.104 where: short stacking energy: -155.180 Base-Backbone interact. energy: -0.313 local terms energy: -162.424843 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.652 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: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -535.346210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.346210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.542563 (E_RNA) where: Base-Base interactions energy: -379.700 where: short stacking energy: -149.108 Base-Backbone interact. energy: -0.080 local terms energy: -155.763103 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -46.553 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: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -531.079882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.079882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.519986 (E_RNA) where: Base-Base interactions energy: -375.288 where: short stacking energy: -146.960 Base-Backbone interact. energy: -0.002 local terms energy: -156.230069 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -50.122 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: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -520.565939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.565939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.776008 (E_RNA) where: Base-Base interactions energy: -375.641 where: short stacking energy: -150.406 Base-Backbone interact. energy: -0.006 local terms energy: -145.428900 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -444.414928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.414928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.344616 (E_RNA) where: Base-Base interactions energy: -318.971 where: short stacking energy: -119.418 Base-Backbone interact. energy: 1.037 local terms energy: -127.411014 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -30.936 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: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -466.892989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.892989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.714756 (E_RNA) where: Base-Base interactions energy: -323.804 where: short stacking energy: -118.843 Base-Backbone interact. energy: -1.659 local terms energy: -142.251953 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -38.016 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: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -434.337801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.337801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.314386 (E_RNA) where: Base-Base interactions energy: -326.295 where: short stacking energy: -113.765 Base-Backbone interact. energy: -0.639 local terms energy: -110.379950 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -415.660085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.660085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.344615 (E_RNA) where: Base-Base interactions energy: -304.850 where: short stacking energy: -109.948 Base-Backbone interact. energy: -0.371 local terms energy: -113.124023 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -29.018 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -313.258339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.258339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.396052 (E_RNA) where: Base-Base interactions energy: -214.199 where: short stacking energy: -81.348 Base-Backbone interact. energy: 0.821 local terms energy: -114.018318 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 14.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -546.922362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.922362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.217157 (E_RNA) where: Base-Base interactions energy: -393.244 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.060 local terms energy: -153.912784 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -45.050 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: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -540.679894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.679894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.098034 (E_RNA) where: Base-Base interactions energy: -374.057 where: short stacking energy: -145.727 Base-Backbone interact. energy: 3.594 local terms energy: -171.999690 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -548.944547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.944547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.223237 (E_RNA) where: Base-Base interactions energy: -394.966 where: short stacking energy: -157.486 Base-Backbone interact. energy: -0.002 local terms energy: -154.254938 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -48.020 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: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -531.649539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.649539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.835040 (E_RNA) where: Base-Base interactions energy: -373.063 where: short stacking energy: -149.329 Base-Backbone interact. energy: -0.001 local terms energy: -159.484953 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -520.634002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.634002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.878950 (E_RNA) where: Base-Base interactions energy: -367.029 where: short stacking energy: -141.161 Base-Backbone interact. energy: -0.004 local terms energy: -153.845205 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -448.868887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.868887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.426913 (E_RNA) where: Base-Base interactions energy: -319.808 where: short stacking energy: -120.569 Base-Backbone interact. energy: 0.213 local terms energy: -130.832582 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -35.600 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: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -451.345029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.345029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.301567 (E_RNA) where: Base-Base interactions energy: -328.950 where: short stacking energy: -115.966 Base-Backbone interact. energy: -0.665 local terms energy: -122.686786 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -32.312 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: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -450.132953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.132953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.887535 (E_RNA) where: Base-Base interactions energy: -330.767 where: short stacking energy: -123.128 Base-Backbone interact. energy: 0.000 local terms energy: -120.121449 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -423.320820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.320820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.547909 (E_RNA) where: Base-Base interactions energy: -319.727 where: short stacking energy: -116.861 Base-Backbone interact. energy: 0.582 local terms energy: -105.402235 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -308.722749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.722749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.511096 (E_RNA) where: Base-Base interactions energy: -218.866 where: short stacking energy: -77.258 Base-Backbone interact. energy: -0.810 local terms energy: -98.835043 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 9.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -546.587360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.587360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.984023 (E_RNA) where: Base-Base interactions energy: -389.437 where: short stacking energy: -154.643 Base-Backbone interact. energy: -0.002 local terms energy: -157.544663 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -46.608 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: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -547.237601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.237601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.429631 (E_RNA) where: Base-Base interactions energy: -387.603 where: short stacking energy: -150.769 Base-Backbone interact. energy: -0.001 local terms energy: -162.908821 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -535.217420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.217420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.459830 (E_RNA) where: Base-Base interactions energy: -377.919 where: short stacking energy: -146.969 Base-Backbone interact. energy: -0.002 local terms energy: -157.538971 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -534.339062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.339062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.646390 (E_RNA) where: Base-Base interactions energy: -377.596 where: short stacking energy: -150.861 Base-Backbone interact. energy: -0.003 local terms energy: -157.047381 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -527.729221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.729221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.043624 (E_RNA) where: Base-Base interactions energy: -376.998 where: short stacking energy: -147.495 Base-Backbone interact. energy: -0.018 local terms energy: -151.028012 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -477.448189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.448189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.865219 (E_RNA) where: Base-Base interactions energy: -342.109 where: short stacking energy: -125.175 Base-Backbone interact. energy: -1.206 local terms energy: -134.549938 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -33.407 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: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -458.262903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.262903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.860669 (E_RNA) where: Base-Base interactions energy: -332.696 where: short stacking energy: -126.242 Base-Backbone interact. energy: 0.376 local terms energy: -126.540800 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -34.321 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: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -445.981499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.981499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.454459 (E_RNA) where: Base-Base interactions energy: -315.046 where: short stacking energy: -121.365 Base-Backbone interact. energy: -0.509 local terms energy: -133.526144 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -433.573240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.573240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.654301 (E_RNA) where: Base-Base interactions energy: -312.802 where: short stacking energy: -113.634 Base-Backbone interact. energy: -1.371 local terms energy: -120.481465 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -34.713 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: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -341.824566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.824566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.956947 (E_RNA) where: Base-Base interactions energy: -242.935 where: short stacking energy: -91.642 Base-Backbone interact. energy: 0.507 local terms energy: -107.529060 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -27.153 Dist. restrs. and SS energy: 8.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -553.434083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.434083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.650736 (E_RNA) where: Base-Base interactions energy: -396.067 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.042 local terms energy: -157.541350 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -49.678 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: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -544.036818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.036818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.275406 (E_RNA) where: Base-Base interactions energy: -384.077 where: short stacking energy: -152.464 Base-Backbone interact. energy: -0.041 local terms energy: -160.157484 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -50.197 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: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -533.773196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.773196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.852262 (E_RNA) where: Base-Base interactions energy: -379.824 where: short stacking energy: -146.335 Base-Backbone interact. energy: -0.000 local terms energy: -154.069294 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -529.767096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.767096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.204072 (E_RNA) where: Base-Base interactions energy: -380.388 where: short stacking energy: -146.549 Base-Backbone interact. energy: -0.321 local terms energy: -149.494888 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -481.247037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.247037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.670016 (E_RNA) where: Base-Base interactions energy: -353.731 where: short stacking energy: -124.176 Base-Backbone interact. energy: -0.596 local terms energy: -127.343189 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -520.121880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.121880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.504096 (E_RNA) where: Base-Base interactions energy: -361.098 where: short stacking energy: -137.045 Base-Backbone interact. energy: -0.360 local terms energy: -159.046129 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -47.365 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: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -438.325456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.325456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.710651 (E_RNA) where: Base-Base interactions energy: -319.631 where: short stacking energy: -126.531 Base-Backbone interact. energy: 0.260 local terms energy: -125.339476 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -426.476069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.476069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.475805 (E_RNA) where: Base-Base interactions energy: -307.881 where: short stacking energy: -115.024 Base-Backbone interact. energy: 1.264 local terms energy: -123.859373 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -437.307665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.307665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.532729 (E_RNA) where: Base-Base interactions energy: -321.511 where: short stacking energy: -111.250 Base-Backbone interact. energy: 1.225 local terms energy: -123.246854 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -371.808666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.808666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.148739 (E_RNA) where: Base-Base interactions energy: -269.342 where: short stacking energy: -93.648 Base-Backbone interact. energy: -0.380 local terms energy: -108.426826 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -23.690 Dist. restrs. and SS energy: 6.340 (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: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -548.211754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.211754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.239915 (E_RNA) where: Base-Base interactions energy: -385.436 where: short stacking energy: -152.859 Base-Backbone interact. energy: -0.051 local terms energy: -162.752911 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.028 (S_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: 387 Temperature: 0.950000 Total energy: -543.700029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.700029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.955124 (E_RNA) where: Base-Base interactions energy: -386.979 where: short stacking energy: -149.263 Base-Backbone interact. energy: -0.157 local terms energy: -156.819311 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -46.700 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: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -543.839187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.839187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.024575 (E_RNA) where: Base-Base interactions energy: -384.932 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.008 local terms energy: -159.342757 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.185 (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: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -528.777770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.777770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.823489 (E_RNA) where: Base-Base interactions energy: -377.850 where: short stacking energy: -151.227 Base-Backbone interact. energy: -0.587 local terms energy: -150.386694 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -47.676 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: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -480.872246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.872246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.299999 (E_RNA) where: Base-Base interactions energy: -344.877 where: short stacking energy: -116.875 Base-Backbone interact. energy: -0.621 local terms energy: -136.801983 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -31.765 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: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -512.761775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.761775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.034557 (E_RNA) where: Base-Base interactions energy: -368.311 where: short stacking energy: -143.151 Base-Backbone interact. energy: -0.014 local terms energy: -145.430855 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -438.661426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.661426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.573639 (E_RNA) where: Base-Base interactions energy: -314.099 where: short stacking energy: -120.257 Base-Backbone interact. energy: 1.605 local terms energy: -129.079418 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 2.912 (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: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -452.907102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.907102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.253680 (E_RNA) where: Base-Base interactions energy: -319.696 where: short stacking energy: -116.044 Base-Backbone interact. energy: -0.363 local terms energy: -138.195276 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -445.634525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.634525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.111437 (E_RNA) where: Base-Base interactions energy: -331.071 where: short stacking energy: -122.993 Base-Backbone interact. energy: -1.325 local terms energy: -113.714848 where: bonds (distance) C4'-P energy: -10.800 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -420.206344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.206344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.836675 (E_RNA) where: Base-Base interactions energy: -310.319 where: short stacking energy: -114.459 Base-Backbone interact. energy: 0.068 local terms energy: -110.585829 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -32.544 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: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -547.425614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.425614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.701681 (E_RNA) where: Base-Base interactions energy: -391.184 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.003 local terms energy: -156.514630 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -541.433551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.433551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.704675 (E_RNA) where: Base-Base interactions energy: -379.719 where: short stacking energy: -146.543 Base-Backbone interact. energy: -0.006 local terms energy: -161.979601 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -49.133 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: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -545.806137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.806137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.071767 (E_RNA) where: Base-Base interactions energy: -387.147 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.012 local terms energy: -159.054511 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -524.302906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.302906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.427040 (E_RNA) where: Base-Base interactions energy: -371.758 where: short stacking energy: -145.058 Base-Backbone interact. energy: -0.030 local terms energy: -152.639588 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -516.656748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.656748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.978265 (E_RNA) where: Base-Base interactions energy: -368.956 where: short stacking energy: -142.547 Base-Backbone interact. energy: -0.002 local terms energy: -148.255774 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -474.254122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.254122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.346944 (E_RNA) where: Base-Base interactions energy: -350.909 where: short stacking energy: -120.195 Base-Backbone interact. energy: 0.616 local terms energy: -125.053654 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 1.093 (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: 388 Temperature: 1.200000 Total energy: -453.791722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.791722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.490176 (E_RNA) where: Base-Base interactions energy: -323.704 where: short stacking energy: -117.367 Base-Backbone interact. energy: -0.614 local terms energy: -130.627294 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -440.854145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.854145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.814498 (E_RNA) where: Base-Base interactions energy: -324.582 where: short stacking energy: -124.570 Base-Backbone interact. energy: 0.074 local terms energy: -122.305768 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -429.817704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.817704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.671830 (E_RNA) where: Base-Base interactions energy: -322.286 where: short stacking energy: -111.329 Base-Backbone interact. energy: 0.999 local terms energy: -109.384109 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -31.286 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: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -424.183252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.183252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.014510 (E_RNA) where: Base-Base interactions energy: -305.993 where: short stacking energy: -117.815 Base-Backbone interact. energy: -1.212 local terms energy: -118.809494 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -546.998727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.998727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.299603 (E_RNA) where: Base-Base interactions energy: -382.299 where: short stacking energy: -141.470 Base-Backbone interact. energy: -0.245 local terms energy: -165.209212 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -544.234658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.234658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.503375 (E_RNA) where: Base-Base interactions energy: -386.628 where: short stacking energy: -154.075 Base-Backbone interact. energy: -0.011 local terms energy: -157.864111 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -537.978787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.978787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.359678 (E_RNA) where: Base-Base interactions energy: -373.673 where: short stacking energy: -146.051 Base-Backbone interact. energy: -0.001 local terms energy: -164.686140 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -525.139350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.139350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.479100 (E_RNA) where: Base-Base interactions energy: -372.826 where: short stacking energy: -144.742 Base-Backbone interact. energy: -0.147 local terms energy: -152.505794 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -50.423 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: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -519.685739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.685739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.850630 (E_RNA) where: Base-Base interactions energy: -373.716 where: short stacking energy: -144.863 Base-Backbone interact. energy: -0.007 local terms energy: -148.155334 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -472.398345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.398345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.808193 (E_RNA) where: Base-Base interactions energy: -340.093 where: short stacking energy: -120.043 Base-Backbone interact. energy: 3.328 local terms energy: -139.044121 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -476.057558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.057558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.372958 (E_RNA) where: Base-Base interactions energy: -343.601 where: short stacking energy: -129.952 Base-Backbone interact. energy: 1.401 local terms energy: -135.173132 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -34.246 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: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -442.169030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.169030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.257542 (E_RNA) where: Base-Base interactions energy: -307.963 where: short stacking energy: -119.931 Base-Backbone interact. energy: 1.777 local terms energy: -138.071602 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -418.418801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.418801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.918927 (E_RNA) where: Base-Base interactions energy: -301.835 where: short stacking energy: -112.452 Base-Backbone interact. energy: -0.672 local terms energy: -119.411782 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -428.416292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.416292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.714269 (E_RNA) where: Base-Base interactions energy: -308.157 where: short stacking energy: -113.229 Base-Backbone interact. energy: 0.430 local terms energy: -121.987190 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -30.888 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -557.492295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.492295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.731197 (E_RNA) where: Base-Base interactions energy: -392.206 where: short stacking energy: -156.539 Base-Backbone interact. energy: -0.076 local terms energy: -166.610520 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -533.250576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.250576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.439096 (E_RNA) where: Base-Base interactions energy: -377.294 where: short stacking energy: -146.334 Base-Backbone interact. energy: -0.014 local terms energy: -156.130181 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -44.954 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: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -534.592305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.592305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.853313 (E_RNA) where: Base-Base interactions energy: -373.752 where: short stacking energy: -149.048 Base-Backbone interact. energy: -0.002 local terms energy: -161.100103 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -527.299583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.299583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.783024 (E_RNA) where: Base-Base interactions energy: -370.698 where: short stacking energy: -146.648 Base-Backbone interact. energy: -0.216 local terms energy: -156.869444 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -519.994570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.994570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.178604 (E_RNA) where: Base-Base interactions energy: -371.823 where: short stacking energy: -146.811 Base-Backbone interact. energy: -0.028 local terms energy: -148.879092 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -447.958448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.958448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.103951 (E_RNA) where: Base-Base interactions energy: -312.206 where: short stacking energy: -113.088 Base-Backbone interact. energy: -1.064 local terms energy: -135.834205 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -34.946 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: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -441.270382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.270382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.033050 (E_RNA) where: Base-Base interactions energy: -317.548 where: short stacking energy: -120.188 Base-Backbone interact. energy: -0.684 local terms energy: -124.800665 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -33.292 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: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -446.543303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.543303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.276918 (E_RNA) where: Base-Base interactions energy: -320.859 where: short stacking energy: -112.573 Base-Backbone interact. energy: 0.584 local terms energy: -129.475178 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -439.671285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.671285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.633943 (E_RNA) where: Base-Base interactions energy: -322.663 where: short stacking energy: -120.486 Base-Backbone interact. energy: -0.352 local terms energy: -121.156757 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -425.986760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.986760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.012287 (E_RNA) where: Base-Base interactions energy: -311.059 where: short stacking energy: -109.351 Base-Backbone interact. energy: -1.570 local terms energy: -115.382889 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 2.026 (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: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -548.986292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.986292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.342157 (E_RNA) where: Base-Base interactions energy: -391.599 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.019 local terms energy: -157.724083 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -46.741 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: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -534.868566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.868566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.036554 (E_RNA) where: Base-Base interactions energy: -384.991 where: short stacking energy: -152.660 Base-Backbone interact. energy: -0.285 local terms energy: -149.760466 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -48.903 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: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -535.830550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.830550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.078287 (E_RNA) where: Base-Base interactions energy: -374.201 where: short stacking energy: -147.676 Base-Backbone interact. energy: -0.001 local terms energy: -161.876920 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -51.032 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: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -527.098652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.098652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.373142 (E_RNA) where: Base-Base interactions energy: -376.339 where: short stacking energy: -146.443 Base-Backbone interact. energy: -0.134 local terms energy: -151.089362 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -513.084975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.084975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.377954 (E_RNA) where: Base-Base interactions energy: -363.846 where: short stacking energy: -142.016 Base-Backbone interact. energy: -0.026 local terms energy: -149.505778 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -48.131 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: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -453.864829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.864829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.365575 (E_RNA) where: Base-Base interactions energy: -327.197 where: short stacking energy: -122.593 Base-Backbone interact. energy: -0.224 local terms energy: -126.944568 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -28.738 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: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -477.773006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.773006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.351544 (E_RNA) where: Base-Base interactions energy: -338.655 where: short stacking energy: -125.784 Base-Backbone interact. energy: -0.081 local terms energy: -139.614954 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -439.566774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.566774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.438988 (E_RNA) where: Base-Base interactions energy: -322.904 where: short stacking energy: -110.557 Base-Backbone interact. energy: -0.438 local terms energy: -117.096454 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -30.599 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: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -452.253911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.253911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.649381 (E_RNA) where: Base-Base interactions energy: -325.168 where: short stacking energy: -111.541 Base-Backbone interact. energy: 1.443 local terms energy: -129.924381 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -35.165 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: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -422.884726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.884726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.738451 (E_RNA) where: Base-Base interactions energy: -303.935 where: short stacking energy: -117.274 Base-Backbone interact. energy: -0.349 local terms energy: -123.454130 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 4.854 (S_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: 392 Temperature: 0.900000 Total energy: -552.502146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.502146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.648916 (E_RNA) where: Base-Base interactions energy: -387.732 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.006 local terms energy: -165.062141 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -533.979455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.979455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.708934 (E_RNA) where: Base-Base interactions energy: -391.981 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.004 local terms energy: -142.723513 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -49.752 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: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -549.347912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.347912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.399108 (E_RNA) where: Base-Base interactions energy: -388.100 where: short stacking energy: -150.698 Base-Backbone interact. energy: 0.057 local terms energy: -161.355781 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -46.838 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: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -530.970907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.970907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.063723 (E_RNA) where: Base-Base interactions energy: -384.369 where: short stacking energy: -148.990 Base-Backbone interact. energy: -0.068 local terms energy: -146.626679 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -47.660 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: 392 Temperature: 1.100000 Total energy: -523.398677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.398677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.733052 (E_RNA) where: Base-Base interactions energy: -369.577 where: short stacking energy: -148.366 Base-Backbone interact. energy: -0.011 local terms energy: -154.340951 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -460.111023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.111023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.521613 (E_RNA) where: Base-Base interactions energy: -328.095 where: short stacking energy: -126.132 Base-Backbone interact. energy: 0.273 local terms energy: -134.699609 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -461.644037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.644037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.332102 (E_RNA) where: Base-Base interactions energy: -335.476 where: short stacking energy: -125.419 Base-Backbone interact. energy: -0.569 local terms energy: -126.286796 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -34.061 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: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -446.963788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.963788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.342822 (E_RNA) where: Base-Base interactions energy: -324.744 where: short stacking energy: -120.862 Base-Backbone interact. energy: -0.267 local terms energy: -128.332588 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -425.065215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.065215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.037720 (E_RNA) where: Base-Base interactions energy: -319.936 where: short stacking energy: -113.096 Base-Backbone interact. energy: 1.750 local terms energy: -107.851401 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -29.783 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: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -442.252777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.252777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.260609 (E_RNA) where: Base-Base interactions energy: -316.890 where: short stacking energy: -111.981 Base-Backbone interact. energy: 1.703 local terms energy: -129.074074 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 2.008 (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: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -555.357517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.357517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.639226 (E_RNA) where: Base-Base interactions energy: -390.333 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.001 local terms energy: -165.305591 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -49.610 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: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -547.156655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.156655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.726233 (E_RNA) where: Base-Base interactions energy: -384.460 where: short stacking energy: -154.998 Base-Backbone interact. energy: -0.002 local terms energy: -163.264155 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.954 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: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -525.934532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.934532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.399969 (E_RNA) where: Base-Base interactions energy: -364.930 where: short stacking energy: -144.403 Base-Backbone interact. energy: -0.243 local terms energy: -161.330791 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -533.704568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.704568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.894298 (E_RNA) where: Base-Base interactions energy: -377.242 where: short stacking energy: -155.274 Base-Backbone interact. energy: -0.011 local terms energy: -156.641842 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -49.798 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: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -528.143074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.143074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.637902 (E_RNA) where: Base-Base interactions energy: -375.494 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.042 local terms energy: -153.101398 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -468.686689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.686689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.420468 (E_RNA) where: Base-Base interactions energy: -345.453 where: short stacking energy: -134.782 Base-Backbone interact. energy: 2.510 local terms energy: -126.477643 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -36.141 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: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -476.673871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.673871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.968838 (E_RNA) where: Base-Base interactions energy: -344.378 where: short stacking energy: -127.892 Base-Backbone interact. energy: -0.736 local terms energy: -131.855092 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -450.321194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.321194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.284699 (E_RNA) where: Base-Base interactions energy: -319.887 where: short stacking energy: -116.059 Base-Backbone interact. energy: 3.130 local terms energy: -136.324465 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -446.247973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.247973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.698085 (E_RNA) where: Base-Base interactions energy: -335.838 where: short stacking energy: -114.061 Base-Backbone interact. energy: 0.211 local terms energy: -111.071857 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -34.137 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: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -422.887027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.887027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.792266 (E_RNA) where: Base-Base interactions energy: -309.958 where: short stacking energy: -108.364 Base-Backbone interact. energy: 1.011 local terms energy: -116.845009 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -547.792474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.792474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.876875 (E_RNA) where: Base-Base interactions energy: -383.001 where: short stacking energy: -151.145 Base-Backbone interact. energy: -0.114 local terms energy: -164.884921 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -551.258021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.258021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.376913 (E_RNA) where: Base-Base interactions energy: -386.886 where: short stacking energy: -150.389 Base-Backbone interact. energy: -0.014 local terms energy: -164.477726 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -49.333 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: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -538.188991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.188991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.623757 (E_RNA) where: Base-Base interactions energy: -377.794 where: short stacking energy: -147.699 Base-Backbone interact. energy: -0.120 local terms energy: -160.895354 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -515.394770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.394770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.789861 (E_RNA) where: Base-Base interactions energy: -367.883 where: short stacking energy: -145.312 Base-Backbone interact. energy: -0.163 local terms energy: -147.743547 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -45.462 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: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -538.683639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.683639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.780949 (E_RNA) where: Base-Base interactions energy: -378.646 where: short stacking energy: -144.429 Base-Backbone interact. energy: -0.001 local terms energy: -160.134785 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -48.944 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: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -473.724325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.724325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.148046 (E_RNA) where: Base-Base interactions energy: -342.275 where: short stacking energy: -131.305 Base-Backbone interact. energy: -1.305 local terms energy: -130.568121 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -449.582035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.582035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.743930 (E_RNA) where: Base-Base interactions energy: -310.604 where: short stacking energy: -111.621 Base-Backbone interact. energy: -0.501 local terms energy: -142.053034 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -434.964335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.964335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.397897 (E_RNA) where: Base-Base interactions energy: -320.370 where: short stacking energy: -118.766 Base-Backbone interact. energy: -0.331 local terms energy: -115.696700 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -432.648846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.648846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.836326 (E_RNA) where: Base-Base interactions energy: -316.564 where: short stacking energy: -112.957 Base-Backbone interact. energy: 0.277 local terms energy: -117.550054 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -31.466 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: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -411.025729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.025729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.533452 (E_RNA) where: Base-Base interactions energy: -310.095 where: short stacking energy: -107.899 Base-Backbone interact. energy: 0.451 local terms energy: -107.889136 where: bonds (distance) C4'-P energy: -9.758 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 6.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -545.084269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.084269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.310389 (E_RNA) where: Base-Base interactions energy: -389.647 where: short stacking energy: -156.923 Base-Backbone interact. energy: 0.367 local terms energy: -156.030482 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -47.411 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: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -537.757807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.757807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.101881 (E_RNA) where: Base-Base interactions energy: -385.022 where: short stacking energy: -154.121 Base-Backbone interact. energy: -0.012 local terms energy: -153.660497 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.344 (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: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -536.667842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.667842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.750618 (E_RNA) where: Base-Base interactions energy: -378.743 where: short stacking energy: -154.797 Base-Backbone interact. energy: -0.003 local terms energy: -158.004073 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -49.693 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: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -521.829466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.829466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.041681 (E_RNA) where: Base-Base interactions energy: -376.663 where: short stacking energy: -145.153 Base-Backbone interact. energy: -0.001 local terms energy: -145.378015 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -50.738 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: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -506.335669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.335669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.363576 (E_RNA) where: Base-Base interactions energy: -355.562 where: short stacking energy: -136.852 Base-Backbone interact. energy: -0.024 local terms energy: -150.777346 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -485.122739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.122739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.199596 (E_RNA) where: Base-Base interactions energy: -343.809 where: short stacking energy: -130.159 Base-Backbone interact. energy: -0.218 local terms energy: -142.172439 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -441.007455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.007455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.956492 (E_RNA) where: Base-Base interactions energy: -321.928 where: short stacking energy: -118.846 Base-Backbone interact. energy: -0.832 local terms energy: -121.196385 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -445.824419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.824419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.895901 (E_RNA) where: Base-Base interactions energy: -321.405 where: short stacking energy: -118.892 Base-Backbone interact. energy: -0.586 local terms energy: -126.904725 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -403.246177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.246177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.208088 (E_RNA) where: Base-Base interactions energy: -288.696 where: short stacking energy: -109.492 Base-Backbone interact. energy: -0.107 local terms energy: -119.405821 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -426.479949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.479949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.216307 (E_RNA) where: Base-Base interactions energy: -304.512 where: short stacking energy: -104.420 Base-Backbone interact. energy: 0.084 local terms energy: -122.788734 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -552.810768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.810768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.921745 (E_RNA) where: Base-Base interactions energy: -387.568 where: short stacking energy: -152.068 Base-Backbone interact. energy: -0.032 local terms energy: -165.321300 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -548.843287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.843287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.373250 (E_RNA) where: Base-Base interactions energy: -380.621 where: short stacking energy: -155.997 Base-Backbone interact. energy: -0.019 local terms energy: -169.636367 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -538.563896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.563896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.715278 (E_RNA) where: Base-Base interactions energy: -377.293 where: short stacking energy: -145.576 Base-Backbone interact. energy: -0.003 local terms energy: -161.418706 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -45.950 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: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -525.651868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.651868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.359524 (E_RNA) where: Base-Base interactions energy: -367.821 where: short stacking energy: -142.805 Base-Backbone interact. energy: -0.032 local terms energy: -158.506709 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -47.745 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: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -522.921839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.921839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.209628 (E_RNA) where: Base-Base interactions energy: -369.733 where: short stacking energy: -149.043 Base-Backbone interact. energy: -0.149 local terms energy: -153.327088 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -46.941 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: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -461.668025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.668025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.368503 (E_RNA) where: Base-Base interactions energy: -337.397 where: short stacking energy: -125.739 Base-Backbone interact. energy: -0.106 local terms energy: -124.865291 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -33.100 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: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -458.344289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.344289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.147947 (E_RNA) where: Base-Base interactions energy: -332.131 where: short stacking energy: -122.965 Base-Backbone interact. energy: 1.900 local terms energy: -128.916204 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -440.408248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.408248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.453212 (E_RNA) where: Base-Base interactions energy: -309.729 where: short stacking energy: -114.522 Base-Backbone interact. energy: 3.872 local terms energy: -135.596527 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -34.334 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -440.882335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.882335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.400370 (E_RNA) where: Base-Base interactions energy: -328.222 where: short stacking energy: -123.527 Base-Backbone interact. energy: 0.518 local terms energy: -114.695889 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -30.954 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: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -405.386211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.386211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.594677 (E_RNA) where: Base-Base interactions energy: -299.232 where: short stacking energy: -109.698 Base-Backbone interact. energy: -0.987 local terms energy: -109.375804 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 4.208 (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: 397 Temperature: 0.900000 Total energy: -554.077323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.077323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.356801 (E_RNA) where: Base-Base interactions energy: -392.098 where: short stacking energy: -157.511 Base-Backbone interact. energy: -0.007 local terms energy: -162.252649 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -550.164431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.164431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.866591 (E_RNA) where: Base-Base interactions energy: -389.239 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.006 local terms energy: -161.621394 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -532.697025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.697025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.848200 (E_RNA) where: Base-Base interactions energy: -371.276 where: short stacking energy: -150.052 Base-Backbone interact. energy: -0.029 local terms energy: -161.544003 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -53.165 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: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -524.217867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.217867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.247914 (E_RNA) where: Base-Base interactions energy: -377.779 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.009 local terms energy: -146.459964 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -46.078 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: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -518.896627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.896627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.453863 (E_RNA) where: Base-Base interactions energy: -374.950 where: short stacking energy: -147.250 Base-Backbone interact. energy: 0.750 local terms energy: -145.254266 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -465.303763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.303763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.513663 (E_RNA) where: Base-Base interactions energy: -332.763 where: short stacking energy: -119.766 Base-Backbone interact. energy: -0.568 local terms energy: -136.182569 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -455.466051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.466051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.311483 (E_RNA) where: Base-Base interactions energy: -338.109 where: short stacking energy: -118.327 Base-Backbone interact. energy: 2.124 local terms energy: -120.326301 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -32.979 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: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -438.126524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.126524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.548395 (E_RNA) where: Base-Base interactions energy: -315.221 where: short stacking energy: -120.798 Base-Backbone interact. energy: -0.942 local terms energy: -124.384616 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -36.850 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: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -438.533235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.533235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.419885 (E_RNA) where: Base-Base interactions energy: -324.778 where: short stacking energy: -119.659 Base-Backbone interact. energy: 0.131 local terms energy: -114.773282 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -416.817354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.817354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.744162 (E_RNA) where: Base-Base interactions energy: -303.176 where: short stacking energy: -120.107 Base-Backbone interact. energy: 3.132 local terms energy: -118.699980 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -544.142900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.142900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.439884 (E_RNA) where: Base-Base interactions energy: -381.938 where: short stacking energy: -149.088 Base-Backbone interact. energy: -0.156 local terms energy: -162.346125 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.756 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: 398 Temperature: 0.950000 Total energy: -542.708064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.708064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.831106 (E_RNA) where: Base-Base interactions energy: -382.158 where: short stacking energy: -151.462 Base-Backbone interact. energy: -0.001 local terms energy: -161.123565 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -526.186214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.186214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.318469 (E_RNA) where: Base-Base interactions energy: -376.905 where: short stacking energy: -144.878 Base-Backbone interact. energy: -0.006 local terms energy: -149.407753 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -47.464 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: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -529.685086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.685086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.821021 (E_RNA) where: Base-Base interactions energy: -371.405 where: short stacking energy: -145.636 Base-Backbone interact. energy: -0.002 local terms energy: -160.229496 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -483.975752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.975752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.205072 (E_RNA) where: Base-Base interactions energy: -355.294 where: short stacking energy: -131.165 Base-Backbone interact. energy: -0.336 local terms energy: -128.575107 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -510.427346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.427346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.572749 (E_RNA) where: Base-Base interactions energy: -363.205 where: short stacking energy: -135.146 Base-Backbone interact. energy: -0.009 local terms energy: -147.358955 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -43.609 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: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -469.380386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.380386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.022858 (E_RNA) where: Base-Base interactions energy: -336.750 where: short stacking energy: -126.249 Base-Backbone interact. energy: -0.112 local terms energy: -133.161532 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -39.457 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: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -436.632306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.632306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.774187 (E_RNA) where: Base-Base interactions energy: -305.595 where: short stacking energy: -108.417 Base-Backbone interact. energy: 2.332 local terms energy: -136.511279 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -433.010521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.010521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.978966 (E_RNA) where: Base-Base interactions energy: -310.175 where: short stacking energy: -118.005 Base-Backbone interact. energy: 3.917 local terms energy: -130.720070 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -429.457167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.457167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.470453 (E_RNA) where: Base-Base interactions energy: -328.033 where: short stacking energy: -119.778 Base-Backbone interact. energy: 3.266 local terms energy: -106.702797 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -34.394 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: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -547.288989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.288989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.544232 (E_RNA) where: Base-Base interactions energy: -391.747 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.002 local terms energy: -155.795919 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -51.097 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: 399 Temperature: 0.950000 Total energy: -546.064522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.064522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.903922 (E_RNA) where: Base-Base interactions energy: -382.124 where: short stacking energy: -152.258 Base-Backbone interact. energy: -0.031 local terms energy: -164.749496 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -531.044421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.044421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.157890 (E_RNA) where: Base-Base interactions energy: -371.142 where: short stacking energy: -142.048 Base-Backbone interact. energy: -0.002 local terms energy: -160.824195 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -533.079956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.079956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.272473 (E_RNA) where: Base-Base interactions energy: -370.989 where: short stacking energy: -146.618 Base-Backbone interact. energy: -0.001 local terms energy: -162.290452 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -476.745569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.745569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.033365 (E_RNA) where: Base-Base interactions energy: -335.029 where: short stacking energy: -128.209 Base-Backbone interact. energy: 0.817 local terms energy: -143.820691 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -37.482 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: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -481.605209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.605209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.372617 (E_RNA) where: Base-Base interactions energy: -346.750 where: short stacking energy: -141.938 Base-Backbone interact. energy: -1.615 local terms energy: -134.007742 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -42.028 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: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -507.832467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.832467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.367690 (E_RNA) where: Base-Base interactions energy: -372.054 where: short stacking energy: -147.860 Base-Backbone interact. energy: -0.165 local terms energy: -136.148732 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -437.224931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.224931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.816916 (E_RNA) where: Base-Base interactions energy: -324.359 where: short stacking energy: -125.857 Base-Backbone interact. energy: -1.040 local terms energy: -114.418661 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 2.592 (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: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -440.434690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.434690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.937925 (E_RNA) where: Base-Base interactions energy: -322.538 where: short stacking energy: -122.839 Base-Backbone interact. energy: -0.164 local terms energy: -119.235705 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 1.503 (S_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: 399 Temperature: 1.350000 Total energy: -421.704232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.704232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.401463 (E_RNA) where: Base-Base interactions energy: -305.612 where: short stacking energy: -106.395 Base-Backbone interact. energy: 2.640 local terms energy: -119.429460 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 0.697 (S_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: 400 Temperature: 0.900000 Total energy: -543.388220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.388220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.569089 (E_RNA) where: Base-Base interactions energy: -390.501 where: short stacking energy: -153.936 Base-Backbone interact. energy: -0.281 local terms energy: -152.787576 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -48.901 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: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -543.123466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.123466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.579475 (E_RNA) where: Base-Base interactions energy: -388.203 where: short stacking energy: -156.975 Base-Backbone interact. energy: -0.006 local terms energy: -155.369916 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -47.908 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: 400 Temperature: 1.000000 Total energy: -537.887587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.887587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.180062 (E_RNA) where: Base-Base interactions energy: -387.390 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.845 local terms energy: -149.945498 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -45.958 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: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -533.675382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.675382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.043676 (E_RNA) where: Base-Base interactions energy: -378.299 where: short stacking energy: -149.858 Base-Backbone interact. energy: -0.004 local terms energy: -155.740591 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.692 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: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -484.593642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.593642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.687261 (E_RNA) where: Base-Base interactions energy: -354.274 where: short stacking energy: -135.821 Base-Backbone interact. energy: -0.687 local terms energy: -130.726143 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -35.707 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: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -473.665777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.665777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.271718 (E_RNA) where: Base-Base interactions energy: -335.437 where: short stacking energy: -127.705 Base-Backbone interact. energy: -1.585 local terms energy: -138.249746 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -500.298277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.298277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.715618 (E_RNA) where: Base-Base interactions energy: -365.546 where: short stacking energy: -143.332 Base-Backbone interact. energy: -0.016 local terms energy: -135.665014 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -412.498087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.498087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.073637 (E_RNA) where: Base-Base interactions energy: -293.460 where: short stacking energy: -104.875 Base-Backbone interact. energy: 2.293 local terms energy: -121.906588 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -437.381122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.381122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.921412 (E_RNA) where: Base-Base interactions energy: -317.168 where: short stacking energy: -118.703 Base-Backbone interact. energy: 2.957 local terms energy: -128.711013 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 5.540 (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: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -435.098711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.098711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.512442 (E_RNA) where: Base-Base interactions energy: -309.984 where: short stacking energy: -118.295 Base-Backbone interact. energy: -0.817 local terms energy: -126.711377 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -538.505564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.505564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.931589 (E_RNA) where: Base-Base interactions energy: -387.692 where: short stacking energy: -153.472 Base-Backbone interact. energy: 0.383 local terms energy: -151.622708 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -543.421372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.421372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.724796 (E_RNA) where: Base-Base interactions energy: -383.938 where: short stacking energy: -151.009 Base-Backbone interact. energy: -0.024 local terms energy: -159.763213 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -542.748317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.748317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.218092 (E_RNA) where: Base-Base interactions energy: -386.099 where: short stacking energy: -154.042 Base-Backbone interact. energy: -0.071 local terms energy: -157.325687 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -514.188798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.188798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.931189 (E_RNA) where: Base-Base interactions energy: -361.570 where: short stacking energy: -139.654 Base-Backbone interact. energy: -0.105 local terms energy: -153.255545 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -485.471680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.471680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.269802 (E_RNA) where: Base-Base interactions energy: -338.465 where: short stacking energy: -120.569 Base-Backbone interact. energy: -1.079 local terms energy: -146.726004 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -36.362 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: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -496.196647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.196647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.722558 (E_RNA) where: Base-Base interactions energy: -364.339 where: short stacking energy: -145.294 Base-Backbone interact. energy: -0.081 local terms energy: -132.302734 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -41.450 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: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -448.514676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.514676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.519420 (E_RNA) where: Base-Base interactions energy: -322.905 where: short stacking energy: -116.127 Base-Backbone interact. energy: -0.338 local terms energy: -128.656088 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -450.111401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.111401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.077908 (E_RNA) where: Base-Base interactions energy: -308.195 where: short stacking energy: -116.051 Base-Backbone interact. energy: 2.585 local terms energy: -147.467221 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. 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: -377.718104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.718104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.407385 (E_RNA) where: Base-Base interactions energy: -274.900 where: short stacking energy: -97.153 Base-Backbone interact. energy: 0.260 local terms energy: -106.767430 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -433.890396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.890396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.095171 (E_RNA) where: Base-Base interactions energy: -322.360 where: short stacking energy: -118.797 Base-Backbone interact. energy: -0.086 local terms energy: -114.649988 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -32.923 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: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -542.518305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.518305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.700655 (E_RNA) where: Base-Base interactions energy: -386.962 where: short stacking energy: -151.643 Base-Backbone interact. energy: -0.011 local terms energy: -155.727405 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -539.350612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.350612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.767210 (E_RNA) where: Base-Base interactions energy: -387.463 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.008 local terms energy: -152.295902 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -48.905 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: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -538.687998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.687998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.905432 (E_RNA) where: Base-Base interactions energy: -381.229 where: short stacking energy: -150.883 Base-Backbone interact. energy: -0.344 local terms energy: -157.332276 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -47.245 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: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -517.257223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.257223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.391759 (E_RNA) where: Base-Base interactions energy: -371.202 where: short stacking energy: -138.416 Base-Backbone interact. energy: 0.204 local terms energy: -146.393866 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -43.453 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: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -513.961294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.961294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.234951 (E_RNA) where: Base-Base interactions energy: -363.952 where: short stacking energy: -134.548 Base-Backbone interact. energy: -0.007 local terms energy: -150.531545 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -471.224261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.224261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.664741 (E_RNA) where: Base-Base interactions energy: -332.670 where: short stacking energy: -118.032 Base-Backbone interact. energy: -0.305 local terms energy: -139.541815 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -439.160051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.160051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.244980 (E_RNA) where: Base-Base interactions energy: -316.742 where: short stacking energy: -117.294 Base-Backbone interact. energy: -0.402 local terms energy: -123.100562 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -433.185265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.185265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.655795 (E_RNA) where: Base-Base interactions energy: -297.885 where: short stacking energy: -105.865 Base-Backbone interact. energy: -1.246 local terms energy: -136.524327 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -419.018525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.018525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.413249 (E_RNA) where: Base-Base interactions energy: -299.761 where: short stacking energy: -109.709 Base-Backbone interact. energy: -0.212 local terms energy: -121.439836 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -383.054139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.054139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.763438 (E_RNA) where: Base-Base interactions energy: -281.443 where: short stacking energy: -95.929 Base-Backbone interact. energy: 0.859 local terms energy: -106.179950 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -540.620504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.620504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.731564 (E_RNA) where: Base-Base interactions energy: -382.469 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.265 local terms energy: -157.998116 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -540.264389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.264389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.706163 (E_RNA) where: Base-Base interactions energy: -385.611 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.001 local terms energy: -155.093319 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -48.299 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: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -537.280279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.280279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.405242 (E_RNA) where: Base-Base interactions energy: -384.551 where: short stacking energy: -154.910 Base-Backbone interact. energy: -0.022 local terms energy: -152.832419 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -514.816408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.816408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.031648 (E_RNA) where: Base-Base interactions energy: -355.653 where: short stacking energy: -135.983 Base-Backbone interact. energy: -0.486 local terms energy: -158.892999 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -523.538109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.538109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.180697 (E_RNA) where: Base-Base interactions energy: -376.701 where: short stacking energy: -146.491 Base-Backbone interact. energy: -0.323 local terms energy: -147.377993 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -468.972779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.972779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.483543 (E_RNA) where: Base-Base interactions energy: -333.159 where: short stacking energy: -126.131 Base-Backbone interact. energy: -0.505 local terms energy: -137.819340 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -447.632096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.632096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.503015 (E_RNA) where: Base-Base interactions energy: -323.085 where: short stacking energy: -115.977 Base-Backbone interact. energy: -0.215 local terms energy: -126.203635 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 1.871 (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: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -441.300994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.300994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.108932 (E_RNA) where: Base-Base interactions energy: -331.247 where: short stacking energy: -113.401 Base-Backbone interact. energy: 1.296 local terms energy: -113.158207 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -436.450403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.450403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.935682 (E_RNA) where: Base-Base interactions energy: -320.879 where: short stacking energy: -115.292 Base-Backbone interact. energy: 2.051 local terms energy: -119.108001 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -388.744022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.744022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.834016 (E_RNA) where: Base-Base interactions energy: -282.961 where: short stacking energy: -103.514 Base-Backbone interact. energy: -0.725 local terms energy: -108.147254 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. 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: -549.968681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.968681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.229078 (E_RNA) where: Base-Base interactions energy: -387.175 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.157 local terms energy: -162.896828 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -47.347 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: 404 Temperature: 0.950000 Total energy: -547.228096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.228096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.355364 (E_RNA) where: Base-Base interactions energy: -384.504 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.094 local terms energy: -162.757239 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -50.408 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: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -536.193938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.193938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.426326 (E_RNA) where: Base-Base interactions energy: -378.758 where: short stacking energy: -145.743 Base-Backbone interact. energy: -0.003 local terms energy: -157.665436 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -530.634668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.634668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.781910 (E_RNA) where: Base-Base interactions energy: -383.097 where: short stacking energy: -148.431 Base-Backbone interact. energy: 0.898 local terms energy: -148.583119 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -48.018 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: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -525.626431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.626431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.899960 (E_RNA) where: Base-Base interactions energy: -384.581 where: short stacking energy: -155.970 Base-Backbone interact. energy: -0.002 local terms energy: -142.123542 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -477.638117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.638117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.579573 (E_RNA) where: Base-Base interactions energy: -344.965 where: short stacking energy: -125.624 Base-Backbone interact. energy: -0.027 local terms energy: -133.587697 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -436.696653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.696653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.033569 (E_RNA) where: Base-Base interactions energy: -323.144 where: short stacking energy: -118.873 Base-Backbone interact. energy: 1.991 local terms energy: -116.880442 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -30.398 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: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -441.929281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.929281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.355752 (E_RNA) where: Base-Base interactions energy: -317.907 where: short stacking energy: -118.896 Base-Backbone interact. energy: -0.009 local terms energy: -125.439543 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -442.149637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.149637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.141734 (E_RNA) where: Base-Base interactions energy: -322.138 where: short stacking energy: -109.700 Base-Backbone interact. energy: -0.963 local terms energy: -123.040556 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -389.589468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.589468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.580403 (E_RNA) where: Base-Base interactions energy: -280.230 where: short stacking energy: -106.094 Base-Backbone interact. energy: -1.249 local terms energy: -121.101327 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 12.991 (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: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -556.416153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.416153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.547928 (E_RNA) where: Base-Base interactions energy: -388.757 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.167 local terms energy: -167.623782 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -47.796 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: 405 Temperature: 0.950000 Total energy: -544.504238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.504238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.914648 (E_RNA) where: Base-Base interactions energy: -382.513 where: short stacking energy: -155.921 Base-Backbone interact. energy: -0.053 local terms energy: -162.348376 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -49.987 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: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -539.133397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.133397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.932416 (E_RNA) where: Base-Base interactions energy: -374.900 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.003 local terms energy: -165.029910 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -49.142 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: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -524.564228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.564228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.184306 (E_RNA) where: Base-Base interactions energy: -370.330 where: short stacking energy: -145.090 Base-Backbone interact. energy: -0.012 local terms energy: -154.841616 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -42.734 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: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -516.957882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.957882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.488833 (E_RNA) where: Base-Base interactions energy: -370.113 where: short stacking energy: -141.539 Base-Backbone interact. energy: -0.008 local terms energy: -147.587368 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -465.258201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.258201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.679127 (E_RNA) where: Base-Base interactions energy: -334.765 where: short stacking energy: -122.297 Base-Backbone interact. energy: -0.611 local terms energy: -131.302514 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -449.080143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.080143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.571408 (E_RNA) where: Base-Base interactions energy: -327.100 where: short stacking energy: -118.001 Base-Backbone interact. energy: 0.433 local terms energy: -124.904387 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -443.641150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.641150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.723288 (E_RNA) where: Base-Base interactions energy: -320.559 where: short stacking energy: -124.017 Base-Backbone interact. energy: -0.307 local terms energy: -124.856931 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -439.248336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.248336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.759215 (E_RNA) where: Base-Base interactions energy: -310.283 where: short stacking energy: -116.242 Base-Backbone interact. energy: 1.225 local terms energy: -131.701136 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -33.902 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: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -405.934506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.934506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.509479 (E_RNA) where: Base-Base interactions energy: -299.200 where: short stacking energy: -108.261 Base-Backbone interact. energy: -0.926 local terms energy: -108.382963 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -549.099793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.099793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.203182 (E_RNA) where: Base-Base interactions energy: -385.025 where: short stacking energy: -152.516 Base-Backbone interact. energy: -0.007 local terms energy: -164.170979 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -49.159 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: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -541.016966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.016966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.320272 (E_RNA) where: Base-Base interactions energy: -374.126 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.008 local terms energy: -167.186503 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -534.721237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.721237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.851739 (E_RNA) where: Base-Base interactions energy: -377.615 where: short stacking energy: -149.169 Base-Backbone interact. energy: -0.002 local terms energy: -157.234953 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -47.730 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: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -531.328211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.328211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.592926 (E_RNA) where: Base-Base interactions energy: -376.329 where: short stacking energy: -150.102 Base-Backbone interact. energy: -0.022 local terms energy: -155.242135 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -47.098 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: 406 Temperature: 1.100000 Total energy: -515.169817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.169817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.421009 (E_RNA) where: Base-Base interactions energy: -374.567 where: short stacking energy: -151.664 Base-Backbone interact. energy: -0.021 local terms energy: -141.217681 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.251 (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: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -460.960275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.960275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.803671 (E_RNA) where: Base-Base interactions energy: -321.365 where: short stacking energy: -114.285 Base-Backbone interact. energy: 0.611 local terms energy: -142.050252 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -447.464939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.464939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.392608 (E_RNA) where: Base-Base interactions energy: -327.370 where: short stacking energy: -126.206 Base-Backbone interact. energy: -0.523 local terms energy: -120.499440 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -448.388202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.388202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.549273 (E_RNA) where: Base-Base interactions energy: -327.462 where: short stacking energy: -117.567 Base-Backbone interact. energy: 1.926 local terms energy: -124.013519 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 1.161 (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: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -411.407166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.407166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.182474 (E_RNA) where: Base-Base interactions energy: -300.086 where: short stacking energy: -113.262 Base-Backbone interact. energy: -0.325 local terms energy: -115.771584 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -435.554514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.554514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.963301 (E_RNA) where: Base-Base interactions energy: -324.889 where: short stacking energy: -120.066 Base-Backbone interact. energy: 2.012 local terms energy: -114.368421 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -11.683 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -546.134361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.134361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.278975 (E_RNA) where: Base-Base interactions energy: -389.027 where: short stacking energy: -154.978 Base-Backbone interact. energy: -0.002 local terms energy: -157.311822 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -544.354372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.354372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.853212 (E_RNA) where: Base-Base interactions energy: -387.534 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.168 local terms energy: -157.151514 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -538.982920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.982920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.043716 (E_RNA) where: Base-Base interactions energy: -382.132 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.002 local terms energy: -156.909076 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -47.976 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: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -519.346145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.346145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.085913 (E_RNA) where: Base-Base interactions energy: -372.315 where: short stacking energy: -151.265 Base-Backbone interact. energy: -0.208 local terms energy: -147.563225 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -46.622 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: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -515.936582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.936582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.779285 (E_RNA) where: Base-Base interactions energy: -366.782 where: short stacking energy: -147.497 Base-Backbone interact. energy: -0.055 local terms energy: -149.942934 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -469.677144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.677144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.649836 (E_RNA) where: Base-Base interactions energy: -334.853 where: short stacking energy: -127.332 Base-Backbone interact. energy: 0.532 local terms energy: -136.328836 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -35.245 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: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -456.139564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.139564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.589358 (E_RNA) where: Base-Base interactions energy: -331.657 where: short stacking energy: -124.322 Base-Backbone interact. energy: -1.121 local terms energy: -125.811889 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -36.733 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: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -436.492786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.492786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.927528 (E_RNA) where: Base-Base interactions energy: -317.898 where: short stacking energy: -118.168 Base-Backbone interact. energy: 0.847 local terms energy: -120.877015 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -418.581030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.581030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.513930 (E_RNA) where: Base-Base interactions energy: -300.546 where: short stacking energy: -103.026 Base-Backbone interact. energy: 0.048 local terms energy: -119.016744 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -31.216 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: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -431.202398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.202398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.828506 (E_RNA) where: Base-Base interactions energy: -319.688 where: short stacking energy: -115.209 Base-Backbone interact. energy: 0.474 local terms energy: -112.614784 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -542.543170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.543170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.800007 (E_RNA) where: Base-Base interactions energy: -384.892 where: short stacking energy: -152.789 Base-Backbone interact. energy: -0.005 local terms energy: -157.902613 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -49.270 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: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -542.346481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.346481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.681431 (E_RNA) where: Base-Base interactions energy: -379.627 where: short stacking energy: -150.963 Base-Backbone interact. energy: -0.004 local terms energy: -163.050151 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -51.006 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: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -537.185917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.185917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.444647 (E_RNA) where: Base-Base interactions energy: -382.335 where: short stacking energy: -149.367 Base-Backbone interact. energy: -0.020 local terms energy: -155.089788 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -521.991624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.991624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.119876 (E_RNA) where: Base-Base interactions energy: -375.561 where: short stacking energy: -144.008 Base-Backbone interact. energy: -0.446 local terms energy: -146.112825 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -45.687 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: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -531.782359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.782359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.188136 (E_RNA) where: Base-Base interactions energy: -376.738 where: short stacking energy: -141.409 Base-Backbone interact. energy: -0.065 local terms energy: -155.384593 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -447.113575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.113575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.298604 (E_RNA) where: Base-Base interactions energy: -315.676 where: short stacking energy: -119.744 Base-Backbone interact. energy: -0.325 local terms energy: -133.297298 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 2.185 (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: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -456.712668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.712668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.957389 (E_RNA) where: Base-Base interactions energy: -334.529 where: short stacking energy: -132.474 Base-Backbone interact. energy: 3.722 local terms energy: -128.149937 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -430.211385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.211385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.851245 (E_RNA) where: Base-Base interactions energy: -301.368 where: short stacking energy: -121.724 Base-Backbone interact. energy: 0.236 local terms energy: -131.897555 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -421.009600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.009600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.500669 (E_RNA) where: Base-Base interactions energy: -311.366 where: short stacking energy: -121.820 Base-Backbone interact. energy: 4.270 local terms energy: -116.404691 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -423.157023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.157023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.824513 (E_RNA) where: Base-Base interactions energy: -310.026 where: short stacking energy: -109.489 Base-Backbone interact. energy: -0.648 local terms energy: -113.150344 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -34.001 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: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -560.875368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.875368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.351869 (E_RNA) where: Base-Base interactions energy: -392.421 where: short stacking energy: -155.775 Base-Backbone interact. energy: -0.047 local terms energy: -168.884435 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -539.823474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.823474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.991880 (E_RNA) where: Base-Base interactions energy: -377.091 where: short stacking energy: -151.402 Base-Backbone interact. energy: -0.006 local terms energy: -162.894488 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -48.109 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: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -535.558526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.558526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.619994 (E_RNA) where: Base-Base interactions energy: -369.483 where: short stacking energy: -146.561 Base-Backbone interact. energy: -0.141 local terms energy: -165.995849 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -49.089 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: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -531.490188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.490188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.651778 (E_RNA) where: Base-Base interactions energy: -379.417 where: short stacking energy: -148.806 Base-Backbone interact. energy: -0.043 local terms energy: -152.191608 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -47.640 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: 409 Temperature: 1.100000 Total energy: -531.544777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.544777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.150323 (E_RNA) where: Base-Base interactions energy: -382.841 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.196 local terms energy: -150.113827 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -464.756669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.756669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.763382 (E_RNA) where: Base-Base interactions energy: -337.906 where: short stacking energy: -122.902 Base-Backbone interact. energy: -1.010 local terms energy: -126.847538 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -35.038 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -448.534809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.534809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.842488 (E_RNA) where: Base-Base interactions energy: -325.763 where: short stacking energy: -115.655 Base-Backbone interact. energy: 2.001 local terms energy: -126.080824 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -29.063 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -439.964703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.964703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.995907 (E_RNA) where: Base-Base interactions energy: -329.066 where: short stacking energy: -119.635 Base-Backbone interact. energy: -0.580 local terms energy: -112.350018 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -30.665 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: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -431.463088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.463088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.633267 (E_RNA) where: Base-Base interactions energy: -302.876 where: short stacking energy: -105.924 Base-Backbone interact. energy: -0.329 local terms energy: -129.427532 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -34.155 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: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -422.604419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.604419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.773146 (E_RNA) where: Base-Base interactions energy: -304.435 where: short stacking energy: -116.887 Base-Backbone interact. energy: -0.974 local terms energy: -121.364624 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -40.137 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: 410 Temperature: 0.900000 Total energy: -546.448973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.448973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.690876 (E_RNA) where: Base-Base interactions energy: -387.750 where: short stacking energy: -150.508 Base-Backbone interact. energy: -0.046 local terms energy: -158.894876 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -548.272107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.272107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.508796 (E_RNA) where: Base-Base interactions energy: -383.397 where: short stacking energy: -158.488 Base-Backbone interact. energy: -0.292 local terms energy: -164.818995 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.397 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: 410 Temperature: 1.000000 Total energy: -539.748140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.748140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.416286 (E_RNA) where: Base-Base interactions energy: -380.603 where: short stacking energy: -154.518 Base-Backbone interact. energy: -0.001 local terms energy: -159.812642 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -49.465 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: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -517.629192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.629192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.769104 (E_RNA) where: Base-Base interactions energy: -364.810 where: short stacking energy: -139.424 Base-Backbone interact. energy: -0.007 local terms energy: -152.952208 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -48.538 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: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -462.808913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.808913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.464358 (E_RNA) where: Base-Base interactions energy: -333.021 where: short stacking energy: -117.770 Base-Backbone interact. energy: -1.155 local terms energy: -131.288370 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 2.655 (S_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: 410 Temperature: 1.150000 Total energy: -518.627177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.627177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.872657 (E_RNA) where: Base-Base interactions energy: -354.932 where: short stacking energy: -143.380 Base-Backbone interact. energy: -0.042 local terms energy: -163.913820 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -430.291783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.291783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.185193 (E_RNA) where: Base-Base interactions energy: -305.894 where: short stacking energy: -110.659 Base-Backbone interact. energy: 0.664 local terms energy: -128.954963 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -423.426047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.426047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.974167 (E_RNA) where: Base-Base interactions energy: -308.051 where: short stacking energy: -104.511 Base-Backbone interact. energy: -1.108 local terms energy: -118.815083 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 4.548 (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: 410 Temperature: 1.300000 Total energy: -450.703408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.703408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.276307 (E_RNA) where: Base-Base interactions energy: -333.419 where: short stacking energy: -128.506 Base-Backbone interact. energy: 4.861 local terms energy: -123.998310 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -423.425739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.425739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.352400 (E_RNA) where: Base-Base interactions energy: -302.998 where: short stacking energy: -111.762 Base-Backbone interact. energy: -0.066 local terms energy: -125.856073 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -33.124 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -560.066391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.066391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.123598 (E_RNA) where: Base-Base interactions energy: -399.678 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.025 local terms energy: -160.510303 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -542.146310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.146310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.735781 (E_RNA) where: Base-Base interactions energy: -383.179 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.002 local terms energy: -159.555044 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -47.835 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: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -532.563634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.563634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.629276 (E_RNA) where: Base-Base interactions energy: -368.926 where: short stacking energy: -142.059 Base-Backbone interact. energy: -0.125 local terms energy: -163.578139 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -527.825203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.825203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.898597 (E_RNA) where: Base-Base interactions energy: -375.441 where: short stacking energy: -142.993 Base-Backbone interact. energy: -0.000 local terms energy: -152.457235 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -44.910 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: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -473.721422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.721422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.115803 (E_RNA) where: Base-Base interactions energy: -330.245 where: short stacking energy: -119.870 Base-Backbone interact. energy: -0.075 local terms energy: -144.796240 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 1.394 (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: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -507.412529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.412529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.898162 (E_RNA) where: Base-Base interactions energy: -364.644 where: short stacking energy: -143.451 Base-Backbone interact. energy: -0.216 local terms energy: -143.424722 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -417.375602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.375602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.980164 (E_RNA) where: Base-Base interactions energy: -308.365 where: short stacking energy: -113.407 Base-Backbone interact. energy: -0.655 local terms energy: -110.960222 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -450.991953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.991953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.166395 (E_RNA) where: Base-Base interactions energy: -328.822 where: short stacking energy: -111.711 Base-Backbone interact. energy: -0.332 local terms energy: -122.012250 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -36.330 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: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -417.739498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.739498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.134384 (E_RNA) where: Base-Base interactions energy: -299.926 where: short stacking energy: -112.982 Base-Backbone interact. energy: 0.012 local terms energy: -122.220499 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 4.395 (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: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -430.702020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.702020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.121021 (E_RNA) where: Base-Base interactions energy: -314.615 where: short stacking energy: -105.348 Base-Backbone interact. energy: 0.175 local terms energy: -117.552811 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -29.577 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -552.290982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.290982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.554598 (E_RNA) where: Base-Base interactions energy: -395.621 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.001 local terms energy: -158.721479 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -538.407961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.407961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.544242 (E_RNA) where: Base-Base interactions energy: -372.272 where: short stacking energy: -148.695 Base-Backbone interact. energy: -0.001 local terms energy: -166.271336 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -46.886 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: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -539.190330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.190330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.722473 (E_RNA) where: Base-Base interactions energy: -380.524 where: short stacking energy: -151.406 Base-Backbone interact. energy: -0.003 local terms energy: -159.195109 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -50.450 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: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -528.660673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.660673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.252339 (E_RNA) where: Base-Base interactions energy: -376.199 where: short stacking energy: -148.613 Base-Backbone interact. energy: -0.032 local terms energy: -153.021345 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -46.510 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: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -512.980049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.980049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.304435 (E_RNA) where: Base-Base interactions energy: -366.068 where: short stacking energy: -141.937 Base-Backbone interact. energy: -0.587 local terms energy: -147.745405 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -461.290993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.290993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.095441 (E_RNA) where: Base-Base interactions energy: -333.162 where: short stacking energy: -118.343 Base-Backbone interact. energy: -0.679 local terms energy: -129.253950 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -30.635 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: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -469.094001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.094001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.515153 (E_RNA) where: Base-Base interactions energy: -338.898 where: short stacking energy: -115.339 Base-Backbone interact. energy: -1.287 local terms energy: -129.330742 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -31.318 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: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -423.825375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.825375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.523306 (E_RNA) where: Base-Base interactions energy: -304.239 where: short stacking energy: -114.583 Base-Backbone interact. energy: 0.353 local terms energy: -122.637302 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -34.520 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: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -442.621304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.621304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.861390 (E_RNA) where: Base-Base interactions energy: -316.703 where: short stacking energy: -117.223 Base-Backbone interact. energy: 0.402 local terms energy: -128.559665 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -420.358108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.358108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.515483 (E_RNA) where: Base-Base interactions energy: -304.899 where: short stacking energy: -112.627 Base-Backbone interact. energy: 0.526 local terms energy: -118.142131 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -550.643593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.643593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.817224 (E_RNA) where: Base-Base interactions energy: -387.649 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.013 local terms energy: -163.155305 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -51.338 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: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -549.896510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.896510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.345145 (E_RNA) where: Base-Base interactions energy: -391.070 where: short stacking energy: -156.864 Base-Backbone interact. energy: -0.023 local terms energy: -159.252049 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -536.151810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.151810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.211024 (E_RNA) where: Base-Base interactions energy: -383.417 where: short stacking energy: -147.597 Base-Backbone interact. energy: -0.868 local terms energy: -151.925919 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -46.703 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: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -533.309449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.309449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.461187 (E_RNA) where: Base-Base interactions energy: -385.007 where: short stacking energy: -148.576 Base-Backbone interact. energy: -0.001 local terms energy: -148.523565 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -519.174323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.174323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.636519 (E_RNA) where: Base-Base interactions energy: -373.075 where: short stacking energy: -147.852 Base-Backbone interact. energy: 0.967 local terms energy: -147.528317 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -457.677151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.677151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.031098 (E_RNA) where: Base-Base interactions energy: -333.555 where: short stacking energy: -124.064 Base-Backbone interact. energy: 2.456 local terms energy: -128.931843 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -448.446411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.446411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.801946 (E_RNA) where: Base-Base interactions energy: -329.297 where: short stacking energy: -129.054 Base-Backbone interact. energy: -0.722 local terms energy: -120.782732 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -465.005328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.005328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.380012 (E_RNA) where: Base-Base interactions energy: -325.830 where: short stacking energy: -122.547 Base-Backbone interact. energy: -1.109 local terms energy: -139.793831 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -425.776258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.776258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.433947 (E_RNA) where: Base-Base interactions energy: -310.351 where: short stacking energy: -122.524 Base-Backbone interact. energy: -0.296 local terms energy: -118.787210 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -419.672212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.672212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.665094 (E_RNA) where: Base-Base interactions energy: -316.003 where: short stacking energy: -114.784 Base-Backbone interact. energy: -0.476 local terms energy: -106.185537 where: bonds (distance) C4'-P energy: -8.469 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -31.336 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: 414 Temperature: 0.900000 Total energy: -555.777868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.777868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.189744 (E_RNA) where: Base-Base interactions energy: -390.798 where: short stacking energy: -155.196 Base-Backbone interact. energy: -0.283 local terms energy: -165.108613 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -51.494 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: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -551.253120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.253120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.535338 (E_RNA) where: Base-Base interactions energy: -385.226 where: short stacking energy: -153.355 Base-Backbone interact. energy: -0.002 local terms energy: -166.777521 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -53.256 Dist. restrs. and SS energy: 0.282 (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: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -533.001378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.001378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.098288 (E_RNA) where: Base-Base interactions energy: -375.745 where: short stacking energy: -143.893 Base-Backbone interact. energy: -0.051 local terms energy: -158.178261 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.097 (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: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -522.874952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.874952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.995843 (E_RNA) where: Base-Base interactions energy: -366.867 where: short stacking energy: -147.612 Base-Backbone interact. energy: -0.473 local terms energy: -155.655649 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -470.125779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.125779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.314923 (E_RNA) where: Base-Base interactions energy: -335.550 where: short stacking energy: -125.343 Base-Backbone interact. energy: 3.354 local terms energy: -139.119460 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -506.115492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.115492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.247537 (E_RNA) where: Base-Base interactions energy: -372.658 where: short stacking energy: -140.587 Base-Backbone interact. energy: -0.046 local terms energy: -133.543793 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -45.537 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: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -463.782583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.782583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.811498 (E_RNA) where: Base-Base interactions energy: -338.369 where: short stacking energy: -125.992 Base-Backbone interact. energy: -0.496 local terms energy: -127.946495 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -448.816118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.816118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.974037 (E_RNA) where: Base-Base interactions energy: -319.616 where: short stacking energy: -119.218 Base-Backbone interact. energy: -0.662 local terms energy: -130.695991 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -426.502074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.502074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.494106 (E_RNA) where: Base-Base interactions energy: -311.544 where: short stacking energy: -112.075 Base-Backbone interact. energy: 1.932 local terms energy: -121.882124 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. 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: -392.082990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.082990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.516312 (E_RNA) where: Base-Base interactions energy: -276.773 where: short stacking energy: -89.258 Base-Backbone interact. energy: 0.655 local terms energy: -121.397877 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -549.281519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.281519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.595076 (E_RNA) where: Base-Base interactions energy: -379.917 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.015 local terms energy: -169.663579 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -48.127 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: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -547.579084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.579084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.650282 (E_RNA) where: Base-Base interactions energy: -388.829 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.000 local terms energy: -158.820641 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -49.647 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: 415 Temperature: 1.000000 Total energy: -531.758898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.758898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.070582 (E_RNA) where: Base-Base interactions energy: -372.969 where: short stacking energy: -148.577 Base-Backbone interact. energy: -0.013 local terms energy: -159.089112 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -46.286 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: 415 Temperature: 1.050000 Total energy: -522.646423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.646423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.954136 (E_RNA) where: Base-Base interactions energy: -380.593 where: short stacking energy: -153.157 Base-Backbone interact. energy: 1.576 local terms energy: -143.936464 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -44.158 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: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -471.076507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.076507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.214772 (E_RNA) where: Base-Base interactions energy: -330.883 where: short stacking energy: -121.554 Base-Backbone interact. energy: -0.848 local terms energy: -140.484381 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -38.704 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: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -518.129378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.129378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.403943 (E_RNA) where: Base-Base interactions energy: -366.586 where: short stacking energy: -144.110 Base-Backbone interact. energy: -0.001 local terms energy: -151.817246 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -48.985 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: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -475.542046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.542046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.135269 (E_RNA) where: Base-Base interactions energy: -338.269 where: short stacking energy: -123.108 Base-Backbone interact. energy: -0.561 local terms energy: -137.305422 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -40.134 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: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -433.546897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.546897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.636387 (E_RNA) where: Base-Base interactions energy: -312.246 where: short stacking energy: -113.555 Base-Backbone interact. energy: -0.468 local terms energy: -125.922331 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -33.286 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: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -432.761525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.761525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.735577 (E_RNA) where: Base-Base interactions energy: -305.463 where: short stacking energy: -110.965 Base-Backbone interact. energy: 0.768 local terms energy: -130.040718 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -32.858 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: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -389.583884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.583884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.137147 (E_RNA) where: Base-Base interactions energy: -279.728 where: short stacking energy: -101.769 Base-Backbone interact. energy: 0.292 local terms energy: -115.700616 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -541.026503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.026503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.073661 (E_RNA) where: Base-Base interactions energy: -383.588 where: short stacking energy: -153.417 Base-Backbone interact. energy: -0.043 local terms energy: -157.442285 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -48.370 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: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -541.447471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.447471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.634570 (E_RNA) where: Base-Base interactions energy: -378.940 where: short stacking energy: -154.521 Base-Backbone interact. energy: -0.001 local terms energy: -162.693579 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -51.791 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: 416 Temperature: 1.000000 Total energy: -536.607770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.607770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.845078 (E_RNA) where: Base-Base interactions energy: -375.149 where: short stacking energy: -145.045 Base-Backbone interact. energy: -0.004 local terms energy: -161.691569 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -518.632163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.632163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.970972 (E_RNA) where: Base-Base interactions energy: -366.274 where: short stacking energy: -144.828 Base-Backbone interact. energy: 1.672 local terms energy: -154.368958 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -46.626 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: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -515.192116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.192116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.242616 (E_RNA) where: Base-Base interactions energy: -373.773 where: short stacking energy: -143.400 Base-Backbone interact. energy: -0.022 local terms energy: -141.447799 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -45.155 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: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -470.971839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.971839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.412465 (E_RNA) where: Base-Base interactions energy: -334.982 where: short stacking energy: -123.327 Base-Backbone interact. energy: -1.171 local terms energy: -136.258724 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -452.926863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.926863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.313297 (E_RNA) where: Base-Base interactions energy: -328.542 where: short stacking energy: -125.944 Base-Backbone interact. energy: -1.032 local terms energy: -123.738938 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -32.070 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: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -458.809591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.809591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.094493 (E_RNA) where: Base-Base interactions energy: -334.352 where: short stacking energy: -117.897 Base-Backbone interact. energy: 0.567 local terms energy: -127.309401 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -449.339583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.339583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.126492 (E_RNA) where: Base-Base interactions energy: -319.843 where: short stacking energy: -115.249 Base-Backbone interact. energy: 2.326 local terms energy: -133.610290 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -401.726342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.726342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.219578 (E_RNA) where: Base-Base interactions energy: -297.393 where: short stacking energy: -109.054 Base-Backbone interact. energy: -0.154 local terms energy: -108.671952 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -27.380 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -538.463091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.463091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.784236 (E_RNA) where: Base-Base interactions energy: -385.767 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.001 local terms energy: -153.309861 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -535.048865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.048865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.153420 (E_RNA) where: Base-Base interactions energy: -377.665 where: short stacking energy: -151.163 Base-Backbone interact. energy: -0.048 local terms energy: -157.441151 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -49.871 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: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -539.720232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.720232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.212956 (E_RNA) where: Base-Base interactions energy: -382.673 where: short stacking energy: -152.288 Base-Backbone interact. energy: -0.002 local terms energy: -157.538330 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -46.063 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: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -527.774729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.774729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.012175 (E_RNA) where: Base-Base interactions energy: -367.498 where: short stacking energy: -143.814 Base-Backbone interact. energy: -0.001 local terms energy: -161.513150 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -518.961587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.961587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.157343 (E_RNA) where: Base-Base interactions energy: -379.891 where: short stacking energy: -146.335 Base-Backbone interact. energy: -0.002 local terms energy: -142.706433 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -469.129943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.129943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.736975 (E_RNA) where: Base-Base interactions energy: -335.541 where: short stacking energy: -123.766 Base-Backbone interact. energy: 0.162 local terms energy: -134.358844 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -37.456 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: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -438.086659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.086659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.124559 (E_RNA) where: Base-Base interactions energy: -328.472 where: short stacking energy: -122.163 Base-Backbone interact. energy: 0.057 local terms energy: -112.709729 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -457.206106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.206106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.265777 (E_RNA) where: Base-Base interactions energy: -328.481 where: short stacking energy: -116.045 Base-Backbone interact. energy: 0.433 local terms energy: -131.217912 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. 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: -446.171506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.171506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.135685 (E_RNA) where: Base-Base interactions energy: -313.618 where: short stacking energy: -114.453 Base-Backbone interact. energy: -1.225 local terms energy: -137.958482 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -402.960478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.960478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.130802 (E_RNA) where: Base-Base interactions energy: -292.480 where: short stacking energy: -103.897 Base-Backbone interact. energy: 1.055 local terms energy: -117.705910 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -544.034794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.034794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.143779 (E_RNA) where: Base-Base interactions energy: -387.550 where: short stacking energy: -156.207 Base-Backbone interact. energy: -0.001 local terms energy: -156.593003 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -50.801 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: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -533.859309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.859309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.086912 (E_RNA) where: Base-Base interactions energy: -378.538 where: short stacking energy: -149.712 Base-Backbone interact. energy: -0.655 local terms energy: -154.894462 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -44.543 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: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -532.440674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.440674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.806855 (E_RNA) where: Base-Base interactions energy: -375.470 where: short stacking energy: -151.342 Base-Backbone interact. energy: -0.128 local terms energy: -157.208792 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -45.621 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: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -533.278357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.278357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.564557 (E_RNA) where: Base-Base interactions energy: -376.205 where: short stacking energy: -144.365 Base-Backbone interact. energy: -0.017 local terms energy: -157.341860 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -47.359 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: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -512.216248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.216248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.339551 (E_RNA) where: Base-Base interactions energy: -352.525 where: short stacking energy: -129.865 Base-Backbone interact. energy: -0.001 local terms energy: -159.814361 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -43.671 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: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -463.596080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.596080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.290422 (E_RNA) where: Base-Base interactions energy: -340.117 where: short stacking energy: -120.390 Base-Backbone interact. energy: 0.030 local terms energy: -124.203005 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -450.595676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.595676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.211607 (E_RNA) where: Base-Base interactions energy: -333.821 where: short stacking energy: -119.384 Base-Backbone interact. energy: 0.829 local terms energy: -118.220387 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -31.672 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: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -445.829942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.829942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.635662 (E_RNA) where: Base-Base interactions energy: -323.069 where: short stacking energy: -123.854 Base-Backbone interact. energy: -0.084 local terms energy: -125.481786 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -37.328 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: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -441.930259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.930259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.133312 (E_RNA) where: Base-Base interactions energy: -322.661 where: short stacking energy: -122.951 Base-Backbone interact. energy: 1.681 local terms energy: -124.153359 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -423.632879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.632879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.301695 (E_RNA) where: Base-Base interactions energy: -312.899 where: short stacking energy: -117.684 Base-Backbone interact. energy: -0.445 local terms energy: -112.957822 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 2.669 (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: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -556.411226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.411226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.678804 (E_RNA) where: Base-Base interactions energy: -393.492 where: short stacking energy: -155.129 Base-Backbone interact. energy: -0.280 local terms energy: -162.906393 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -544.939115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.939115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.291992 (E_RNA) where: Base-Base interactions energy: -380.070 where: short stacking energy: -151.237 Base-Backbone interact. energy: -0.085 local terms energy: -165.136954 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -51.176 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: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -518.634977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.634977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.837560 (E_RNA) where: Base-Base interactions energy: -370.395 where: short stacking energy: -142.727 Base-Backbone interact. energy: -0.267 local terms energy: -148.969904 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -523.277119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.277119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.501896 (E_RNA) where: Base-Base interactions energy: -368.436 where: short stacking energy: -138.884 Base-Backbone interact. energy: -0.471 local terms energy: -154.595719 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -46.049 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: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -525.788070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.788070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.163105 (E_RNA) where: Base-Base interactions energy: -375.395 where: short stacking energy: -147.775 Base-Backbone interact. energy: -0.005 local terms energy: -150.763817 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -480.193714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.193714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.515564 (E_RNA) where: Base-Base interactions energy: -352.296 where: short stacking energy: -127.653 Base-Backbone interact. energy: -0.100 local terms energy: -128.120085 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -36.173 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: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -447.758490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.758490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.591682 (E_RNA) where: Base-Base interactions energy: -334.723 where: short stacking energy: -116.340 Base-Backbone interact. energy: 4.862 local terms energy: -118.730887 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -31.943 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: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -442.710171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.710171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.498058 (E_RNA) where: Base-Base interactions energy: -326.388 where: short stacking energy: -115.356 Base-Backbone interact. energy: -0.144 local terms energy: -116.966006 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -33.039 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: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -442.115519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.115519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.511584 (E_RNA) where: Base-Base interactions energy: -322.735 where: short stacking energy: -119.470 Base-Backbone interact. energy: 0.062 local terms energy: -121.838670 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -395.863955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.863955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.463521 (E_RNA) where: Base-Base interactions energy: -289.186 where: short stacking energy: -100.603 Base-Backbone interact. energy: -0.585 local terms energy: -107.692268 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -541.928439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.928439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.130923 (E_RNA) where: Base-Base interactions energy: -374.463 where: short stacking energy: -139.625 Base-Backbone interact. energy: -0.023 local terms energy: -167.645207 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -548.366884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.366884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.480287 (E_RNA) where: Base-Base interactions energy: -387.445 where: short stacking energy: -157.620 Base-Backbone interact. energy: -0.611 local terms energy: -160.424305 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -46.756 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: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -540.002921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.002921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.576869 (E_RNA) where: Base-Base interactions energy: -378.964 where: short stacking energy: -149.187 Base-Backbone interact. energy: -0.001 local terms energy: -161.612161 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -46.812 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: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -514.455798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.455798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.925889 (E_RNA) where: Base-Base interactions energy: -365.774 where: short stacking energy: -141.884 Base-Backbone interact. energy: -0.184 local terms energy: -148.967967 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -527.032144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.032144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.243938 (E_RNA) where: Base-Base interactions energy: -374.242 where: short stacking energy: -149.710 Base-Backbone interact. energy: -0.008 local terms energy: -152.993700 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -47.792 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: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -467.663982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.663982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.819559 (E_RNA) where: Base-Base interactions energy: -330.466 where: short stacking energy: -123.458 Base-Backbone interact. energy: -1.003 local terms energy: -140.522661 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -429.576006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.576006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.628798 (E_RNA) where: Base-Base interactions energy: -320.126 where: short stacking energy: -124.138 Base-Backbone interact. energy: -0.148 local terms energy: -113.355022 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -436.626153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.626153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.908611 (E_RNA) where: Base-Base interactions energy: -302.473 where: short stacking energy: -107.460 Base-Backbone interact. energy: -0.441 local terms energy: -135.994196 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -447.448627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.448627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.293526 (E_RNA) where: Base-Base interactions energy: -331.129 where: short stacking energy: -118.352 Base-Backbone interact. energy: -0.493 local terms energy: -116.671354 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -32.563 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: 420 Temperature: 1.350000 Total energy: -397.202221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.202221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.325075 (E_RNA) where: Base-Base interactions energy: -281.831 where: short stacking energy: -102.697 Base-Backbone interact. energy: -1.307 local terms energy: -118.187239 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 4.123 (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: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -548.900441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.900441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.000494 (E_RNA) where: Base-Base interactions energy: -383.976 where: short stacking energy: -156.659 Base-Backbone interact. energy: -0.067 local terms energy: -164.957086 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -51.427 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: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -545.143502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.143502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.604048 (E_RNA) where: Base-Base interactions energy: -388.785 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.253 local terms energy: -156.565970 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -537.810501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.810501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.217296 (E_RNA) where: Base-Base interactions energy: -374.178 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.021 local terms energy: -164.017662 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -46.203 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: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -529.978005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.978005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.102189 (E_RNA) where: Base-Base interactions energy: -385.209 where: short stacking energy: -149.291 Base-Backbone interact. energy: -0.004 local terms energy: -144.888795 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -508.609811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.609811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.065362 (E_RNA) where: Base-Base interactions energy: -362.172 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.213 local terms energy: -146.743991 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -477.633648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.633648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.634786 (E_RNA) where: Base-Base interactions energy: -339.599 where: short stacking energy: -135.243 Base-Backbone interact. energy: -0.750 local terms energy: -139.478501 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -462.068473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.068473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.507600 (E_RNA) where: Base-Base interactions energy: -328.988 where: short stacking energy: -119.339 Base-Backbone interact. energy: -0.341 local terms energy: -134.179012 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -37.848 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: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -444.502669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.502669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.715052 (E_RNA) where: Base-Base interactions energy: -320.048 where: short stacking energy: -120.159 Base-Backbone interact. energy: -0.707 local terms energy: -124.960797 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -34.356 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: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -436.651561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.651561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.060140 (E_RNA) where: Base-Base interactions energy: -321.373 where: short stacking energy: -120.090 Base-Backbone interact. energy: -2.028 local terms energy: -115.659207 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -413.510892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.510892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.888658 (E_RNA) where: Base-Base interactions energy: -311.754 where: short stacking energy: -116.034 Base-Backbone interact. energy: 3.661 local terms energy: -106.796255 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -9.414 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -554.054091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.054091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.214795 (E_RNA) where: Base-Base interactions energy: -385.410 where: short stacking energy: -156.851 Base-Backbone interact. energy: -0.003 local terms energy: -168.801688 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -48.961 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: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -539.426286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.426286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.910212 (E_RNA) where: Base-Base interactions energy: -381.639 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.006 local terms energy: -158.265129 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -47.692 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: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -534.405853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.405853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.700847 (E_RNA) where: Base-Base interactions energy: -379.107 where: short stacking energy: -151.981 Base-Backbone interact. energy: -0.001 local terms energy: -155.592895 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -49.613 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: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -531.998192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.998192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.146999 (E_RNA) where: Base-Base interactions energy: -374.986 where: short stacking energy: -146.329 Base-Backbone interact. energy: -0.005 local terms energy: -157.156075 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -48.828 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: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -483.250707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.250707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.617479 (E_RNA) where: Base-Base interactions energy: -347.444 where: short stacking energy: -127.310 Base-Backbone interact. energy: -0.768 local terms energy: -136.137079 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -503.230902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.230902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.435165 (E_RNA) where: Base-Base interactions energy: -372.579 where: short stacking energy: -142.192 Base-Backbone interact. energy: 1.587 local terms energy: -132.442932 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -45.386 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: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -440.804660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.804660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.227638 (E_RNA) where: Base-Base interactions energy: -310.741 where: short stacking energy: -111.863 Base-Backbone interact. energy: 2.286 local terms energy: -133.772795 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -426.420896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.420896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.084092 (E_RNA) where: Base-Base interactions energy: -301.856 where: short stacking energy: -112.292 Base-Backbone interact. energy: 0.626 local terms energy: -128.854454 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 3.663 (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: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -435.528925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.528925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.561386 (E_RNA) where: Base-Base interactions energy: -312.645 where: short stacking energy: -112.077 Base-Backbone interact. energy: -0.316 local terms energy: -126.893778 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -406.446679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.446679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.579003 (E_RNA) where: Base-Base interactions energy: -294.703 where: short stacking energy: -107.470 Base-Backbone interact. energy: 0.117 local terms energy: -115.993445 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -552.796047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.796047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.953525 (E_RNA) where: Base-Base interactions energy: -393.684 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.001 local terms energy: -159.268549 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -49.834 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: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -547.241969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.241969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.381676 (E_RNA) where: Base-Base interactions energy: -384.887 where: short stacking energy: -158.040 Base-Backbone interact. energy: -0.003 local terms energy: -162.491869 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -528.076097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.076097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.598146 (E_RNA) where: Base-Base interactions energy: -374.051 where: short stacking energy: -154.473 Base-Backbone interact. energy: -0.067 local terms energy: -154.480062 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -521.687961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.687961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.198688 (E_RNA) where: Base-Base interactions energy: -372.670 where: short stacking energy: -144.323 Base-Backbone interact. energy: -0.049 local terms energy: -149.480136 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -505.320498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.320498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.762120 (E_RNA) where: Base-Base interactions energy: -361.696 where: short stacking energy: -135.708 Base-Backbone interact. energy: 0.361 local terms energy: -145.292660 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -505.248084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.248084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.843409 (E_RNA) where: Base-Base interactions energy: -364.971 where: short stacking energy: -143.005 Base-Backbone interact. energy: -0.155 local terms energy: -140.717292 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -444.863866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.863866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.639721 (E_RNA) where: Base-Base interactions energy: -315.361 where: short stacking energy: -115.058 Base-Backbone interact. energy: -0.161 local terms energy: -131.118147 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 1.776 (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: 423 Temperature: 1.250000 Total energy: -475.850577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.850577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.257718 (E_RNA) where: Base-Base interactions energy: -337.168 where: short stacking energy: -124.852 Base-Backbone interact. energy: -1.074 local terms energy: -139.016410 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -433.789178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.789178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.155728 (E_RNA) where: Base-Base interactions energy: -313.148 where: short stacking energy: -113.423 Base-Backbone interact. energy: 3.914 local terms energy: -125.921463 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -30.189 Dist. restrs. and SS energy: 1.367 (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: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -407.910341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.910341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.758238 (E_RNA) where: Base-Base interactions energy: -297.055 where: short stacking energy: -109.860 Base-Backbone interact. energy: -0.039 local terms energy: -120.664110 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 9.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -549.634721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.634721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.750273 (E_RNA) where: Base-Base interactions energy: -381.063 where: short stacking energy: -148.463 Base-Backbone interact. energy: -0.002 local terms energy: -168.684975 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -48.462 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: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -540.726056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.726056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.188584 (E_RNA) where: Base-Base interactions energy: -385.533 where: short stacking energy: -153.825 Base-Backbone interact. energy: -0.002 local terms energy: -157.049051 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -527.349134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.349134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.461356 (E_RNA) where: Base-Base interactions energy: -379.228 where: short stacking energy: -146.275 Base-Backbone interact. energy: -0.592 local terms energy: -147.641681 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -43.871 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: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -525.496417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.496417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.924199 (E_RNA) where: Base-Base interactions energy: -367.194 where: short stacking energy: -146.350 Base-Backbone interact. energy: -0.010 local terms energy: -158.720470 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -50.373 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: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -517.185860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.185860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.582743 (E_RNA) where: Base-Base interactions energy: -366.459 where: short stacking energy: -140.343 Base-Backbone interact. energy: 0.776 local terms energy: -152.420381 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -463.727058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.727058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.598671 (E_RNA) where: Base-Base interactions energy: -343.857 where: short stacking energy: -130.922 Base-Backbone interact. energy: -0.889 local terms energy: -120.852145 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -434.718655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.718655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.734895 (E_RNA) where: Base-Base interactions energy: -311.538 where: short stacking energy: -118.265 Base-Backbone interact. energy: 2.672 local terms energy: -127.868124 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -453.226568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.226568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.988777 (E_RNA) where: Base-Base interactions energy: -331.134 where: short stacking energy: -121.084 Base-Backbone interact. energy: 0.668 local terms energy: -124.522311 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -417.235399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.235399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.105626 (E_RNA) where: Base-Base interactions energy: -306.765 where: short stacking energy: -110.134 Base-Backbone interact. energy: -0.051 local terms energy: -111.290103 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -32.040 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -403.640510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.640510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.195939 (E_RNA) where: Base-Base interactions energy: -302.617 where: short stacking energy: -113.684 Base-Backbone interact. energy: -0.393 local terms energy: -106.186021 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -551.157719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.157719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.607791 (E_RNA) where: Base-Base interactions energy: -389.533 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.066 local terms energy: -162.009075 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -50.368 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: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -535.947169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.947169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.133263 (E_RNA) where: Base-Base interactions energy: -375.905 where: short stacking energy: -143.883 Base-Backbone interact. energy: -0.001 local terms energy: -160.227407 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -542.834520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.834520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.989104 (E_RNA) where: Base-Base interactions energy: -382.875 where: short stacking energy: -148.021 Base-Backbone interact. energy: -0.000 local terms energy: -160.113210 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -47.755 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: 425 Temperature: 1.050000 Total energy: -530.687232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.687232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.103622 (E_RNA) where: Base-Base interactions energy: -372.995 where: short stacking energy: -153.526 Base-Backbone interact. energy: -0.003 local terms energy: -158.105558 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -501.301154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.301154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.820006 (E_RNA) where: Base-Base interactions energy: -371.272 where: short stacking energy: -147.313 Base-Backbone interact. energy: 2.090 local terms energy: -132.638008 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -473.856061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.856061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.833153 (E_RNA) where: Base-Base interactions energy: -349.020 where: short stacking energy: -128.656 Base-Backbone interact. energy: 0.057 local terms energy: -125.965199 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -428.859083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.859083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.790813 (E_RNA) where: Base-Base interactions energy: -296.224 where: short stacking energy: -110.028 Base-Backbone interact. energy: -0.374 local terms energy: -137.192980 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -440.052985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.052985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.531716 (E_RNA) where: Base-Base interactions energy: -324.625 where: short stacking energy: -112.675 Base-Backbone interact. energy: -1.446 local terms energy: -114.461022 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -30.513 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -432.063776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.063776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.933052 (E_RNA) where: Base-Base interactions energy: -313.650 where: short stacking energy: -111.644 Base-Backbone interact. energy: -0.754 local terms energy: -120.447199 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: 1.869 (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: 425 Temperature: 1.350000 Total energy: -435.300871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.300871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.597431 (E_RNA) where: Base-Base interactions energy: -310.194 where: short stacking energy: -113.135 Base-Backbone interact. energy: -0.693 local terms energy: -125.710403 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -552.976046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.976046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.035223 (E_RNA) where: Base-Base interactions energy: -386.915 where: short stacking energy: -154.949 Base-Backbone interact. energy: -0.001 local terms energy: -166.119003 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -539.114090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.114090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.281865 (E_RNA) where: Base-Base interactions energy: -384.346 where: short stacking energy: -153.907 Base-Backbone interact. energy: -0.003 local terms energy: -154.932628 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -49.857 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: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -529.771552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.771552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.916676 (E_RNA) where: Base-Base interactions energy: -374.226 where: short stacking energy: -150.803 Base-Backbone interact. energy: -0.001 local terms energy: -155.689623 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -49.236 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: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -525.922323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.922323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.525919 (E_RNA) where: Base-Base interactions energy: -379.166 where: short stacking energy: -146.194 Base-Backbone interact. energy: -0.004 local terms energy: -147.356683 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -46.458 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: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -518.161154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.161154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.537424 (E_RNA) where: Base-Base interactions energy: -366.821 where: short stacking energy: -142.030 Base-Backbone interact. energy: -0.149 local terms energy: -151.567795 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -45.291 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: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -472.713884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.713884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.846231 (E_RNA) where: Base-Base interactions energy: -338.058 where: short stacking energy: -131.727 Base-Backbone interact. energy: -0.805 local terms energy: -135.098223 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -450.485948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.485948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.934267 (E_RNA) where: Base-Base interactions energy: -323.180 where: short stacking energy: -112.215 Base-Backbone interact. energy: 2.686 local terms energy: -130.440198 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -36.434 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: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -421.629493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.629493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.695041 (E_RNA) where: Base-Base interactions energy: -291.680 where: short stacking energy: -118.311 Base-Backbone interact. energy: 3.250 local terms energy: -136.264995 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -440.319040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.319040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.941350 (E_RNA) where: Base-Base interactions energy: -314.907 where: short stacking energy: -116.361 Base-Backbone interact. energy: 0.925 local terms energy: -127.959615 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -36.210 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: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -419.657200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.657200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.118416 (E_RNA) where: Base-Base interactions energy: -311.640 where: short stacking energy: -115.659 Base-Backbone interact. energy: -0.817 local terms energy: -119.074830 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 9.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -552.222072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.222072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.389185 (E_RNA) where: Base-Base interactions energy: -389.930 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.164 local terms energy: -162.295618 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -49.384 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: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -544.268409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.268409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.401956 (E_RNA) where: Base-Base interactions energy: -390.353 where: short stacking energy: -150.243 Base-Backbone interact. energy: -0.007 local terms energy: -154.042379 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -48.788 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: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -532.222588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.222588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.415103 (E_RNA) where: Base-Base interactions energy: -372.955 where: short stacking energy: -146.020 Base-Backbone interact. energy: -0.067 local terms energy: -160.994125 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -524.593746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.593746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.885434 (E_RNA) where: Base-Base interactions energy: -363.224 where: short stacking energy: -141.607 Base-Backbone interact. energy: -0.020 local terms energy: -161.641403 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -48.817 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: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -528.451774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.451774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.792454 (E_RNA) where: Base-Base interactions energy: -365.919 where: short stacking energy: -142.479 Base-Backbone interact. energy: -0.044 local terms energy: -162.829196 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -48.073 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: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -479.418624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.418624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.866072 (E_RNA) where: Base-Base interactions energy: -345.577 where: short stacking energy: -130.179 Base-Backbone interact. energy: -0.701 local terms energy: -133.667805 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -437.832551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.832551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.113898 (E_RNA) where: Base-Base interactions energy: -324.319 where: short stacking energy: -122.814 Base-Backbone interact. energy: 1.462 local terms energy: -119.257055 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -449.583212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.583212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.350535 (E_RNA) where: Base-Base interactions energy: -318.717 where: short stacking energy: -108.776 Base-Backbone interact. energy: -0.576 local terms energy: -134.058416 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -422.648940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.648940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.792809 (E_RNA) where: Base-Base interactions energy: -311.220 where: short stacking energy: -116.717 Base-Backbone interact. energy: -0.260 local terms energy: -114.312793 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -409.685344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.685344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.674370 (E_RNA) where: Base-Base interactions energy: -304.185 where: short stacking energy: -118.849 Base-Backbone interact. energy: -1.261 local terms energy: -109.800136 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.572 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -552.674562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.674562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.768333 (E_RNA) where: Base-Base interactions energy: -386.523 where: short stacking energy: -153.251 Base-Backbone interact. energy: -0.001 local terms energy: -166.243517 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -50.225 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: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -533.308995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.308995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.554748 (E_RNA) where: Base-Base interactions energy: -384.768 where: short stacking energy: -156.907 Base-Backbone interact. energy: -0.010 local terms energy: -148.776886 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -49.941 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: 428 Temperature: 1.000000 Total energy: -544.678747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.678747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.457444 (E_RNA) where: Base-Base interactions energy: -384.162 where: short stacking energy: -151.173 Base-Backbone interact. energy: -0.337 local terms energy: -161.007321 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -531.440414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.440414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.845764 (E_RNA) where: Base-Base interactions energy: -384.125 where: short stacking energy: -156.553 Base-Backbone interact. energy: -0.012 local terms energy: -147.708945 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.596 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: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -523.727339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.727339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.928836 (E_RNA) where: Base-Base interactions energy: -375.496 where: short stacking energy: -151.202 Base-Backbone interact. energy: -0.086 local terms energy: -148.346162 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -49.702 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: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -495.294875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.294875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.633498 (E_RNA) where: Base-Base interactions energy: -365.994 where: short stacking energy: -135.728 Base-Backbone interact. energy: -1.637 local terms energy: -128.751187 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -465.721745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.721745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.734593 (E_RNA) where: Base-Base interactions energy: -341.995 where: short stacking energy: -119.955 Base-Backbone interact. energy: 0.396 local terms energy: -125.136023 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -432.671198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.671198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.502214 (E_RNA) where: Base-Base interactions energy: -316.389 where: short stacking energy: -114.870 Base-Backbone interact. energy: 2.462 local terms energy: -120.575555 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -434.488113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.488113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.137509 (E_RNA) where: Base-Base interactions energy: -317.640 where: short stacking energy: -113.862 Base-Backbone interact. energy: -1.055 local terms energy: -117.617391 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -424.399764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.399764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.457272 (E_RNA) where: Base-Base interactions energy: -303.417 where: short stacking energy: -107.937 Base-Backbone interact. energy: -0.959 local terms energy: -125.081978 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -556.499875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.499875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.682939 (E_RNA) where: Base-Base interactions energy: -398.600 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.007 local terms energy: -158.075886 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.906 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: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -536.969726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.969726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.237616 (E_RNA) where: Base-Base interactions energy: -379.937 where: short stacking energy: -147.151 Base-Backbone interact. energy: -0.091 local terms energy: -157.210280 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -47.948 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: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -529.676277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.676277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.956256 (E_RNA) where: Base-Base interactions energy: -372.169 where: short stacking energy: -146.435 Base-Backbone interact. energy: -0.005 local terms energy: -157.782169 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -47.671 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: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -544.336749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.336749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.691980 (E_RNA) where: Base-Base interactions energy: -384.746 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.488 local terms energy: -159.458404 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.369 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: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -520.190081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.190081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.385782 (E_RNA) where: Base-Base interactions energy: -372.433 where: short stacking energy: -144.129 Base-Backbone interact. energy: -0.018 local terms energy: -147.935112 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -460.256242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.256242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.484426 (E_RNA) where: Base-Base interactions energy: -327.690 where: short stacking energy: -124.948 Base-Backbone interact. energy: 1.593 local terms energy: -136.388211 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 2.228 (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: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -441.822776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.822776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.008313 (E_RNA) where: Base-Base interactions energy: -298.400 where: short stacking energy: -119.383 Base-Backbone interact. energy: -0.575 local terms energy: -145.033561 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -38.388 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: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -436.876798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.876798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.944663 (E_RNA) where: Base-Base interactions energy: -305.986 where: short stacking energy: -111.540 Base-Backbone interact. energy: -2.499 local terms energy: -132.383097 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -419.574213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.574213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.796476 (E_RNA) where: Base-Base interactions energy: -316.345 where: short stacking energy: -114.894 Base-Backbone interact. energy: -0.260 local terms energy: -107.396633 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -420.448108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.448108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.613664 (E_RNA) where: Base-Base interactions energy: -304.622 where: short stacking energy: -114.147 Base-Backbone interact. energy: -1.784 local terms energy: -119.539032 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -543.976371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.976371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.428611 (E_RNA) where: Base-Base interactions energy: -388.795 where: short stacking energy: -154.821 Base-Backbone interact. energy: -0.228 local terms energy: -155.405961 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -49.242 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: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -547.438002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.438002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.710244 (E_RNA) where: Base-Base interactions energy: -382.385 where: short stacking energy: -152.674 Base-Backbone interact. energy: -0.002 local terms energy: -165.322353 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -534.748325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.748325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.975834 (E_RNA) where: Base-Base interactions energy: -382.703 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.024 local terms energy: -152.249377 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -47.881 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: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -526.067535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.067535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.688185 (E_RNA) where: Base-Base interactions energy: -376.083 where: short stacking energy: -147.187 Base-Backbone interact. energy: -0.002 local terms energy: -150.602723 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -513.328375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.328375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.714801 (E_RNA) where: Base-Base interactions energy: -371.498 where: short stacking energy: -146.210 Base-Backbone interact. energy: -0.010 local terms energy: -142.206427 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -46.104 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: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -455.429182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.429182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.127146 (E_RNA) where: Base-Base interactions energy: -320.513 where: short stacking energy: -124.291 Base-Backbone interact. energy: -0.949 local terms energy: -138.665907 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 4.698 (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: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -449.730233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.730233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.114588 (E_RNA) where: Base-Base interactions energy: -329.291 where: short stacking energy: -121.792 Base-Backbone interact. energy: 1.892 local terms energy: -125.714628 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -439.200876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.200876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.178984 (E_RNA) where: Base-Base interactions energy: -314.637 where: short stacking energy: -123.626 Base-Backbone interact. energy: -1.675 local terms energy: -125.866746 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -458.559241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.559241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.931123 (E_RNA) where: Base-Base interactions energy: -319.471 where: short stacking energy: -115.891 Base-Backbone interact. energy: 0.505 local terms energy: -141.964954 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -399.523877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.523877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.430412 (E_RNA) where: Base-Base interactions energy: -281.098 where: short stacking energy: -102.646 Base-Backbone interact. energy: -0.636 local terms energy: -118.696822 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -30.654 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -555.744432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.744432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.027690 (E_RNA) where: Base-Base interactions energy: -392.029 where: short stacking energy: -158.436 Base-Backbone interact. energy: -0.001 local terms energy: -164.021779 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -547.895625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.895625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.259786 (E_RNA) where: Base-Base interactions energy: -380.343 where: short stacking energy: -148.518 Base-Backbone interact. energy: -0.006 local terms energy: -167.910344 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -50.240 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: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -533.061538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.061538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.128733 (E_RNA) where: Base-Base interactions energy: -385.331 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.007 local terms energy: -147.790822 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -47.202 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: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -515.284295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.284295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.497309 (E_RNA) where: Base-Base interactions energy: -371.082 where: short stacking energy: -139.640 Base-Backbone interact. energy: -0.001 local terms energy: -144.414626 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -512.852065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.852065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.008013 (E_RNA) where: Base-Base interactions energy: -367.686 where: short stacking energy: -137.975 Base-Backbone interact. energy: -0.353 local terms energy: -144.968913 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -44.194 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: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -474.404645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.404645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.972869 (E_RNA) where: Base-Base interactions energy: -341.746 where: short stacking energy: -126.386 Base-Backbone interact. energy: -0.864 local terms energy: -132.362105 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -36.102 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: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -448.772584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.772584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.736788 (E_RNA) where: Base-Base interactions energy: -320.201 where: short stacking energy: -113.972 Base-Backbone interact. energy: 1.248 local terms energy: -131.420138 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -455.928430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.928430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.329415 (E_RNA) where: Base-Base interactions energy: -324.681 where: short stacking energy: -126.988 Base-Backbone interact. energy: 2.345 local terms energy: -135.993762 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -422.855182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.855182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.558297 (E_RNA) where: Base-Base interactions energy: -297.098 where: short stacking energy: -113.236 Base-Backbone interact. energy: 0.473 local terms energy: -129.933500 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -384.657078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.657078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.804671 (E_RNA) where: Base-Base interactions energy: -282.248 where: short stacking energy: -100.942 Base-Backbone interact. energy: 0.512 local terms energy: -107.068238 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -555.152291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.152291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.307813 (E_RNA) where: Base-Base interactions energy: -392.571 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.041 local terms energy: -162.695781 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -49.574 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: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -542.980337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.980337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.281588 (E_RNA) where: Base-Base interactions energy: -382.193 where: short stacking energy: -147.785 Base-Backbone interact. energy: -0.023 local terms energy: -161.066483 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -51.663 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: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -539.529355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.529355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.972426 (E_RNA) where: Base-Base interactions energy: -381.836 where: short stacking energy: -150.640 Base-Backbone interact. energy: -0.007 local terms energy: -158.128683 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -47.281 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: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -529.738564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.738564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.448498 (E_RNA) where: Base-Base interactions energy: -371.859 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.002 local terms energy: -158.587566 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -50.115 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: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -518.957208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.957208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.254582 (E_RNA) where: Base-Base interactions energy: -379.017 where: short stacking energy: -141.789 Base-Backbone interact. energy: -0.221 local terms energy: -142.078074 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -457.605720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.605720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.033353 (E_RNA) where: Base-Base interactions energy: -323.810 where: short stacking energy: -118.453 Base-Backbone interact. energy: 0.256 local terms energy: -135.479456 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -35.248 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: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -468.736917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.736917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.321215 (E_RNA) where: Base-Base interactions energy: -326.012 where: short stacking energy: -118.723 Base-Backbone interact. energy: -0.729 local terms energy: -142.580421 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -37.076 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: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -449.743499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.743499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.598184 (E_RNA) where: Base-Base interactions energy: -333.584 where: short stacking energy: -124.496 Base-Backbone interact. energy: 0.344 local terms energy: -122.358333 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -420.551500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.551500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.658759 (E_RNA) where: Base-Base interactions energy: -305.285 where: short stacking energy: -112.462 Base-Backbone interact. energy: 1.253 local terms energy: -117.827744 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -409.449302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.449302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.518134 (E_RNA) where: Base-Base interactions energy: -291.603 where: short stacking energy: -110.865 Base-Backbone interact. energy: 0.523 local terms energy: -125.438493 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -546.808702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.808702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.981841 (E_RNA) where: Base-Base interactions energy: -382.810 where: short stacking energy: -151.250 Base-Backbone interact. energy: -0.007 local terms energy: -164.165297 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -50.808 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: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -547.276617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.276617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.512069 (E_RNA) where: Base-Base interactions energy: -382.579 where: short stacking energy: -151.191 Base-Backbone interact. energy: -0.777 local terms energy: -164.155216 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -45.896 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: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -527.265202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.265202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.658505 (E_RNA) where: Base-Base interactions energy: -377.682 where: short stacking energy: -150.059 Base-Backbone interact. energy: -0.085 local terms energy: -149.892333 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -46.357 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: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -535.384790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.384790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.857157 (E_RNA) where: Base-Base interactions energy: -375.764 where: short stacking energy: -148.051 Base-Backbone interact. energy: -0.007 local terms energy: -160.087013 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -49.357 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: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -521.983800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.983800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.354601 (E_RNA) where: Base-Base interactions energy: -371.805 where: short stacking energy: -146.403 Base-Backbone interact. energy: -0.001 local terms energy: -150.548968 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -48.002 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: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -467.054745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.054745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.288834 (E_RNA) where: Base-Base interactions energy: -342.306 where: short stacking energy: -125.065 Base-Backbone interact. energy: -0.616 local terms energy: -125.366067 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -457.176889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.176889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.602730 (E_RNA) where: Base-Base interactions energy: -333.001 where: short stacking energy: -121.717 Base-Backbone interact. energy: 0.395 local terms energy: -124.996097 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -428.071726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.071726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.410489 (E_RNA) where: Base-Base interactions energy: -313.508 where: short stacking energy: -117.777 Base-Backbone interact. energy: -1.145 local terms energy: -116.757921 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -430.949668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.949668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.725611 (E_RNA) where: Base-Base interactions energy: -302.874 where: short stacking energy: -113.873 Base-Backbone interact. energy: -0.582 local terms energy: -132.269039 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -434.025644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.025644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.396893 (E_RNA) where: Base-Base interactions energy: -318.283 where: short stacking energy: -120.980 Base-Backbone interact. energy: 0.250 local terms energy: -117.364478 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: 1.371 (S_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: 434 Temperature: 0.900000 Total energy: -563.305283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.305283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.411287 (E_RNA) where: Base-Base interactions energy: -395.733 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.000 local terms energy: -167.677609 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -546.567093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.567093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.735063 (E_RNA) where: Base-Base interactions energy: -384.220 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.006 local terms energy: -162.509887 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -50.277 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: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -535.864913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.864913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.979636 (E_RNA) where: Base-Base interactions energy: -378.126 where: short stacking energy: -146.674 Base-Backbone interact. energy: -0.242 local terms energy: -157.611657 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -48.913 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: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -521.561549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.561549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.824395 (E_RNA) where: Base-Base interactions energy: -365.974 where: short stacking energy: -140.720 Base-Backbone interact. energy: -0.008 local terms energy: -155.842241 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -505.453550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.453550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.704629 (E_RNA) where: Base-Base interactions energy: -364.751 where: short stacking energy: -140.746 Base-Backbone interact. energy: -0.009 local terms energy: -140.944091 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -465.607130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.607130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.803658 (E_RNA) where: Base-Base interactions energy: -344.594 where: short stacking energy: -126.681 Base-Backbone interact. energy: -1.729 local terms energy: -120.924802 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -431.595285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.595285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.305000 (E_RNA) where: Base-Base interactions energy: -304.096 where: short stacking energy: -121.023 Base-Backbone interact. energy: -1.497 local terms energy: -128.711530 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 2.710 (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: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -440.444743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.444743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.816337 (E_RNA) where: Base-Base interactions energy: -314.829 where: short stacking energy: -115.360 Base-Backbone interact. energy: -0.303 local terms energy: -127.669158 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -438.991092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.991092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.914569 (E_RNA) where: Base-Base interactions energy: -311.256 where: short stacking energy: -119.139 Base-Backbone interact. energy: -0.655 local terms energy: -130.004013 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -418.673698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.673698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.959767 (E_RNA) where: Base-Base interactions energy: -299.210 where: short stacking energy: -105.172 Base-Backbone interact. energy: -0.299 local terms energy: -120.451074 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 1.286 (S_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: 435 Temperature: 0.900000 Total energy: -552.968642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.968642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.097907 (E_RNA) where: Base-Base interactions energy: -390.208 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.000 local terms energy: -162.889552 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -529.112955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.112955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.446543 (E_RNA) where: Base-Base interactions energy: -382.137 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.045 local terms energy: -147.406084 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -540.597157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.597157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.758423 (E_RNA) where: Base-Base interactions energy: -382.518 where: short stacking energy: -147.816 Base-Backbone interact. energy: -0.006 local terms energy: -158.234874 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -522.259182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.259182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.337393 (E_RNA) where: Base-Base interactions energy: -381.570 where: short stacking energy: -152.796 Base-Backbone interact. energy: -0.068 local terms energy: -141.365722 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -520.218032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.218032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.574055 (E_RNA) where: Base-Base interactions energy: -376.500 where: short stacking energy: -151.645 Base-Backbone interact. energy: -0.576 local terms energy: -143.498145 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -455.563042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.563042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.490286 (E_RNA) where: Base-Base interactions energy: -323.588 where: short stacking energy: -117.718 Base-Backbone interact. energy: -0.750 local terms energy: -133.152669 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -459.336839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.336839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.641211 (E_RNA) where: Base-Base interactions energy: -338.126 where: short stacking energy: -129.747 Base-Backbone interact. energy: 0.991 local terms energy: -128.506366 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 6.304 (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: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -443.474057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.474057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.873321 (E_RNA) where: Base-Base interactions energy: -317.657 where: short stacking energy: -117.878 Base-Backbone interact. energy: 0.349 local terms energy: -129.566033 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 3.399 (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: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -405.120120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.120120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.564914 (E_RNA) where: Base-Base interactions energy: -290.709 where: short stacking energy: -111.169 Base-Backbone interact. energy: -0.151 local terms energy: -120.705484 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 6.445 (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: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -438.772294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.772294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.077450 (E_RNA) where: Base-Base interactions energy: -323.932 where: short stacking energy: -115.563 Base-Backbone interact. energy: -1.552 local terms energy: -114.593381 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -549.449703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.449703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.561503 (E_RNA) where: Base-Base interactions energy: -385.023 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.007 local terms energy: -164.531079 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -48.719 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: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -544.584114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.584114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.622907 (E_RNA) where: Base-Base interactions energy: -390.581 where: short stacking energy: -154.331 Base-Backbone interact. energy: -0.002 local terms energy: -154.040062 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -48.099 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: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -538.929260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.929260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.217064 (E_RNA) where: Base-Base interactions energy: -373.865 where: short stacking energy: -148.080 Base-Backbone interact. energy: -0.004 local terms energy: -165.348779 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -522.689770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.689770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.529221 (E_RNA) where: Base-Base interactions energy: -369.064 where: short stacking energy: -147.964 Base-Backbone interact. energy: -0.752 local terms energy: -153.712407 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -528.075018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.075018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.181482 (E_RNA) where: Base-Base interactions energy: -378.424 where: short stacking energy: -151.913 Base-Backbone interact. energy: -0.004 local terms energy: -149.753075 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -466.726835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.726835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.395121 (E_RNA) where: Base-Base interactions energy: -336.963 where: short stacking energy: -125.269 Base-Backbone interact. energy: 0.349 local terms energy: -130.780282 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -35.804 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: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -448.176934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.176934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.284282 (E_RNA) where: Base-Base interactions energy: -326.911 where: short stacking energy: -128.939 Base-Backbone interact. energy: -0.010 local terms energy: -123.362649 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -453.728197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.728197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.068245 (E_RNA) where: Base-Base interactions energy: -336.323 where: short stacking energy: -117.669 Base-Backbone interact. energy: 2.472 local terms energy: -120.217752 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -35.202 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: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -439.121015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.121015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.338547 (E_RNA) where: Base-Base interactions energy: -308.814 where: short stacking energy: -107.861 Base-Backbone interact. energy: -0.415 local terms energy: -132.109060 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -414.144069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.144069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.132382 (E_RNA) where: Base-Base interactions energy: -300.563 where: short stacking energy: -102.412 Base-Backbone interact. energy: 1.274 local terms energy: -117.843944 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -547.191421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.191421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.331999 (E_RNA) where: Base-Base interactions energy: -399.051 where: short stacking energy: -159.711 Base-Backbone interact. energy: 0.139 local terms energy: -148.728511 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -535.624909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.624909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.893569 (E_RNA) where: Base-Base interactions energy: -387.747 where: short stacking energy: -155.958 Base-Backbone interact. energy: -0.680 local terms energy: -147.465881 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -533.922758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.922758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.614989 (E_RNA) where: Base-Base interactions energy: -372.276 where: short stacking energy: -148.830 Base-Backbone interact. energy: -0.002 local terms energy: -162.336827 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -45.995 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: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -529.151264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.151264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.434004 (E_RNA) where: Base-Base interactions energy: -367.279 where: short stacking energy: -149.855 Base-Backbone interact. energy: -0.001 local terms energy: -162.153557 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -52.329 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: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -519.676021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.676021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.250082 (E_RNA) where: Base-Base interactions energy: -366.502 where: short stacking energy: -142.612 Base-Backbone interact. energy: -0.008 local terms energy: -153.740171 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -453.364875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.364875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.984929 (E_RNA) where: Base-Base interactions energy: -322.326 where: short stacking energy: -120.830 Base-Backbone interact. energy: -0.250 local terms energy: -134.408985 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -463.452557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.452557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.640627 (E_RNA) where: Base-Base interactions energy: -326.336 where: short stacking energy: -111.040 Base-Backbone interact. energy: 3.181 local terms energy: -141.290385 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -443.049559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.049559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.776211 (E_RNA) where: Base-Base interactions energy: -325.525 where: short stacking energy: -118.616 Base-Backbone interact. energy: -0.892 local terms energy: -119.359628 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -434.607257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.607257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.614492 (E_RNA) where: Base-Base interactions energy: -327.589 where: short stacking energy: -112.564 Base-Backbone interact. energy: 2.413 local terms energy: -112.438148 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -397.453338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.453338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.860198 (E_RNA) where: Base-Base interactions energy: -288.243 where: short stacking energy: -111.511 Base-Backbone interact. energy: -0.454 local terms energy: -117.163369 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 8.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -547.883901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.883901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.100464 (E_RNA) where: Base-Base interactions energy: -392.634 where: short stacking energy: -159.274 Base-Backbone interact. energy: -0.004 local terms energy: -155.461996 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -51.488 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: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -543.157065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.157065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.647802 (E_RNA) where: Base-Base interactions energy: -382.413 where: short stacking energy: -152.280 Base-Backbone interact. energy: -0.004 local terms energy: -161.765119 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -537.064989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.064989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.583728 (E_RNA) where: Base-Base interactions energy: -382.173 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.129 local terms energy: -155.281722 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -48.066 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: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -530.816740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.816740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.164365 (E_RNA) where: Base-Base interactions energy: -373.866 where: short stacking energy: -141.466 Base-Backbone interact. energy: 1.187 local terms energy: -158.485013 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -46.902 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: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -523.523917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.523917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.902472 (E_RNA) where: Base-Base interactions energy: -365.782 where: short stacking energy: -148.076 Base-Backbone interact. energy: -0.037 local terms energy: -158.084266 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -45.162 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: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -481.788030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.788030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.051454 (E_RNA) where: Base-Base interactions energy: -343.713 where: short stacking energy: -129.183 Base-Backbone interact. energy: -0.393 local terms energy: -139.945235 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -454.398048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.398048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.306819 (E_RNA) where: Base-Base interactions energy: -320.155 where: short stacking energy: -115.292 Base-Backbone interact. energy: -0.577 local terms energy: -136.575272 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -460.731803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.731803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.706546 (E_RNA) where: Base-Base interactions energy: -323.320 where: short stacking energy: -121.171 Base-Backbone interact. energy: -1.119 local terms energy: -137.267889 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -435.904459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.904459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.206486 (E_RNA) where: Base-Base interactions energy: -307.813 where: short stacking energy: -106.709 Base-Backbone interact. energy: 0.040 local terms energy: -130.433202 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -376.459015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.459015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.518763 (E_RNA) where: Base-Base interactions energy: -276.693 where: short stacking energy: -98.121 Base-Backbone interact. energy: 3.040 local terms energy: -107.865408 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -24.491 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -559.954943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.954943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.080716 (E_RNA) where: Base-Base interactions energy: -393.387 where: short stacking energy: -155.807 Base-Backbone interact. energy: -0.023 local terms energy: -166.671039 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -50.032 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: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -539.815839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.815839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.359076 (E_RNA) where: Base-Base interactions energy: -379.477 where: short stacking energy: -151.205 Base-Backbone interact. energy: -0.009 local terms energy: -160.872699 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -49.043 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: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -527.542287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.542287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.815801 (E_RNA) where: Base-Base interactions energy: -371.293 where: short stacking energy: -141.034 Base-Backbone interact. energy: -0.095 local terms energy: -156.427770 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -45.314 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: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -527.695367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.695367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.103785 (E_RNA) where: Base-Base interactions energy: -369.277 where: short stacking energy: -143.109 Base-Backbone interact. energy: -0.228 local terms energy: -158.598700 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -521.126796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.126796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.625112 (E_RNA) where: Base-Base interactions energy: -378.755 where: short stacking energy: -148.108 Base-Backbone interact. energy: 0.491 local terms energy: -143.360844 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -463.636385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.636385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.088984 (E_RNA) where: Base-Base interactions energy: -327.904 where: short stacking energy: -122.881 Base-Backbone interact. energy: -0.008 local terms energy: -137.177238 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -37.969 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: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -469.418849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.418849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.889516 (E_RNA) where: Base-Base interactions energy: -345.182 where: short stacking energy: -127.408 Base-Backbone interact. energy: -1.168 local terms energy: -123.539859 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -34.247 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: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -449.947430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.947430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.445442 (E_RNA) where: Base-Base interactions energy: -324.376 where: short stacking energy: -119.248 Base-Backbone interact. energy: -0.509 local terms energy: -128.559897 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -438.771724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.771724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.131388 (E_RNA) where: Base-Base interactions energy: -312.723 where: short stacking energy: -121.650 Base-Backbone interact. energy: 0.772 local terms energy: -129.179795 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -400.742258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.742258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.646648 (E_RNA) where: Base-Base interactions energy: -282.797 where: short stacking energy: -100.792 Base-Backbone interact. energy: 0.144 local terms energy: -121.246534 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -30.189 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -560.305116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.305116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.488051 (E_RNA) where: Base-Base interactions energy: -388.577 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.003 local terms energy: -171.907912 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -51.959 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: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -530.902184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.902184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.235774 (E_RNA) where: Base-Base interactions energy: -378.512 where: short stacking energy: -147.073 Base-Backbone interact. energy: -0.597 local terms energy: -152.127171 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -534.812338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.812338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.267832 (E_RNA) where: Base-Base interactions energy: -378.313 where: short stacking energy: -151.026 Base-Backbone interact. energy: -0.043 local terms energy: -156.912196 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -47.860 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: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -527.368298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.368298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.469003 (E_RNA) where: Base-Base interactions energy: -377.715 where: short stacking energy: -146.797 Base-Backbone interact. energy: -0.251 local terms energy: -149.524494 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.101 (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: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -527.087652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.087652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.315071 (E_RNA) where: Base-Base interactions energy: -373.142 where: short stacking energy: -142.303 Base-Backbone interact. energy: -0.830 local terms energy: -153.342999 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -47.429 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: 440 Temperature: 1.150000 Total energy: -475.556954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.556954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.825399 (E_RNA) where: Base-Base interactions energy: -340.303 where: short stacking energy: -128.459 Base-Backbone interact. energy: 1.808 local terms energy: -138.753639 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -458.615779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.615779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.639399 (E_RNA) where: Base-Base interactions energy: -328.664 where: short stacking energy: -124.253 Base-Backbone interact. energy: 2.504 local terms energy: -134.479659 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -446.902896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.902896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.527680 (E_RNA) where: Base-Base interactions energy: -324.598 where: short stacking energy: -115.773 Base-Backbone interact. energy: 2.113 local terms energy: -130.042725 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -36.179 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: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -411.186375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.186375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.718622 (E_RNA) where: Base-Base interactions energy: -295.761 where: short stacking energy: -113.269 Base-Backbone interact. energy: -0.727 local terms energy: -116.229948 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -32.080 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -416.342482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.342482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.484703 (E_RNA) where: Base-Base interactions energy: -304.276 where: short stacking energy: -108.253 Base-Backbone interact. energy: 1.044 local terms energy: -115.252330 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -29.151 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: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -554.641200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.641200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.862487 (E_RNA) where: Base-Base interactions energy: -391.228 where: short stacking energy: -148.674 Base-Backbone interact. energy: -0.007 local terms energy: -163.667209 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -545.732507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.732507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.024219 (E_RNA) where: Base-Base interactions energy: -387.040 where: short stacking energy: -153.685 Base-Backbone interact. energy: -0.000 local terms energy: -158.983657 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -48.115 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: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -539.685207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.685207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.273287 (E_RNA) where: Base-Base interactions energy: -382.338 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.021 local terms energy: -157.914002 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -46.101 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: 441 Temperature: 1.050000 Total energy: -523.233174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.233174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.319685 (E_RNA) where: Base-Base interactions energy: -382.545 where: short stacking energy: -146.475 Base-Backbone interact. energy: -0.019 local terms energy: -140.884571 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -523.035297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.035297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.234356 (E_RNA) where: Base-Base interactions energy: -373.232 where: short stacking energy: -147.259 Base-Backbone interact. energy: -0.005 local terms energy: -151.462018 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -471.833305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.833305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.527855 (E_RNA) where: Base-Base interactions energy: -334.578 where: short stacking energy: -125.387 Base-Backbone interact. energy: 2.048 local terms energy: -139.997500 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -34.384 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: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -448.925735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.925735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.701179 (E_RNA) where: Base-Base interactions energy: -325.373 where: short stacking energy: -126.180 Base-Backbone interact. energy: -0.548 local terms energy: -129.779762 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -418.759831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.759831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.019454 (E_RNA) where: Base-Base interactions energy: -302.095 where: short stacking energy: -111.538 Base-Backbone interact. energy: -0.276 local terms energy: -123.648634 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 7.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -416.869038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.869038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.760956 (E_RNA) where: Base-Base interactions energy: -309.832 where: short stacking energy: -104.762 Base-Backbone interact. energy: 1.866 local terms energy: -110.917664 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -449.578800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.578800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.915759 (E_RNA) where: Base-Base interactions energy: -330.662 where: short stacking energy: -112.817 Base-Backbone interact. energy: 0.461 local terms energy: -120.359106 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -551.996585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.996585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.318288 (E_RNA) where: Base-Base interactions energy: -386.078 where: short stacking energy: -154.863 Base-Backbone interact. energy: 0.185 local terms energy: -166.424626 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -48.983 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: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -545.187456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.187456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.431581 (E_RNA) where: Base-Base interactions energy: -386.925 where: short stacking energy: -150.905 Base-Backbone interact. energy: -0.149 local terms energy: -158.357751 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -533.470203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.470203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.611018 (E_RNA) where: Base-Base interactions energy: -379.621 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.001 local terms energy: -153.989011 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -536.043348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.043348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.197208 (E_RNA) where: Base-Base interactions energy: -375.330 where: short stacking energy: -147.974 Base-Backbone interact. energy: -0.013 local terms energy: -160.853656 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -48.724 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: 442 Temperature: 1.100000 Total energy: -519.635749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.635749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.838585 (E_RNA) where: Base-Base interactions energy: -370.847 where: short stacking energy: -145.183 Base-Backbone interact. energy: -0.005 local terms energy: -152.269473 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -469.417972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.417972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.005977 (E_RNA) where: Base-Base interactions energy: -333.623 where: short stacking energy: -126.331 Base-Backbone interact. energy: -1.229 local terms energy: -136.153620 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 1.588 (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: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -461.134014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.134014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.124907 (E_RNA) where: Base-Base interactions energy: -336.186 where: short stacking energy: -123.161 Base-Backbone interact. energy: -0.686 local terms energy: -130.791194 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.538 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -406.017848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.017848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.354744 (E_RNA) where: Base-Base interactions energy: -304.511 where: short stacking energy: -115.050 Base-Backbone interact. energy: -0.463 local terms energy: -106.380975 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -427.057726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.057726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.400553 (E_RNA) where: Base-Base interactions energy: -311.485 where: short stacking energy: -113.042 Base-Backbone interact. energy: -1.432 local terms energy: -118.483314 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -426.045186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.045186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.206169 (E_RNA) where: Base-Base interactions energy: -310.365 where: short stacking energy: -112.830 Base-Backbone interact. energy: -0.450 local terms energy: -119.390762 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -548.740126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.740126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.857460 (E_RNA) where: Base-Base interactions energy: -383.438 where: short stacking energy: -149.105 Base-Backbone interact. energy: -0.016 local terms energy: -165.403851 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -49.779 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: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -536.330552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.330552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.590656 (E_RNA) where: Base-Base interactions energy: -375.980 where: short stacking energy: -148.177 Base-Backbone interact. energy: -0.010 local terms energy: -160.599905 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -537.384017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.384017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.865775 (E_RNA) where: Base-Base interactions energy: -380.667 where: short stacking energy: -148.044 Base-Backbone interact. energy: -0.003 local terms energy: -157.196395 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -46.898 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: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -525.475265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.475265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.333831 (E_RNA) where: Base-Base interactions energy: -376.194 where: short stacking energy: -151.925 Base-Backbone interact. energy: -0.044 local terms energy: -150.096436 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -46.747 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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -521.496162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.496162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.984558 (E_RNA) where: Base-Base interactions energy: -358.809 where: short stacking energy: -138.483 Base-Backbone interact. energy: -0.046 local terms energy: -163.129169 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -49.469 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: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -453.448013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.448013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.507484 (E_RNA) where: Base-Base interactions energy: -325.648 where: short stacking energy: -126.406 Base-Backbone interact. energy: 2.179 local terms energy: -133.039074 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -462.141697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.141697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.155632 (E_RNA) where: Base-Base interactions energy: -328.462 where: short stacking energy: -126.703 Base-Backbone interact. energy: 0.520 local terms energy: -137.213829 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -34.423 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: 443 Temperature: 1.250000 Total energy: -433.043422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.043422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.430510 (E_RNA) where: Base-Base interactions energy: -308.590 where: short stacking energy: -113.571 Base-Backbone interact. energy: 0.623 local terms energy: -130.463702 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -30.992 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -392.533406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.533406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.379150 (E_RNA) where: Base-Base interactions energy: -273.485 where: short stacking energy: -100.835 Base-Backbone interact. energy: -0.788 local terms energy: -121.105718 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -28.532 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -422.835448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.835448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.092053 (E_RNA) where: Base-Base interactions energy: -298.105 where: short stacking energy: -115.060 Base-Backbone interact. energy: 0.490 local terms energy: -127.476804 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -32.979 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: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -543.032354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.032354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.671230 (E_RNA) where: Base-Base interactions energy: -381.320 where: short stacking energy: -152.071 Base-Backbone interact. energy: -0.079 local terms energy: -162.272107 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -46.067 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: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -540.847830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.847830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.129945 (E_RNA) where: Base-Base interactions energy: -377.129 where: short stacking energy: -148.090 Base-Backbone interact. energy: -0.049 local terms energy: -164.464190 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -531.768016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.768016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.930094 (E_RNA) where: Base-Base interactions energy: -379.272 where: short stacking energy: -145.631 Base-Backbone interact. energy: -0.000 local terms energy: -152.658072 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -47.909 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: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -543.258161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.258161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.937820 (E_RNA) where: Base-Base interactions energy: -390.564 where: short stacking energy: -154.800 Base-Backbone interact. energy: -0.001 local terms energy: -153.373351 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -50.776 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: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -529.966782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.966782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.107925 (E_RNA) where: Base-Base interactions energy: -372.611 where: short stacking energy: -144.813 Base-Backbone interact. energy: -0.005 local terms energy: -157.492299 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -50.487 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: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -459.521606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.521606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.716949 (E_RNA) where: Base-Base interactions energy: -335.848 where: short stacking energy: -119.972 Base-Backbone interact. energy: -0.438 local terms energy: -131.516308 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -450.696950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.696950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.485772 (E_RNA) where: Base-Base interactions energy: -321.993 where: short stacking energy: -115.027 Base-Backbone interact. energy: 2.567 local terms energy: -134.059529 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -451.933420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.933420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.186383 (E_RNA) where: Base-Base interactions energy: -320.836 where: short stacking energy: -119.685 Base-Backbone interact. energy: 0.388 local terms energy: -133.738632 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 2.253 (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: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -426.588457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.588457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.635096 (E_RNA) where: Base-Base interactions energy: -304.183 where: short stacking energy: -118.025 Base-Backbone interact. energy: 2.168 local terms energy: -127.619804 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -29.436 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -384.654844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.654844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.738203 (E_RNA) where: Base-Base interactions energy: -278.709 where: short stacking energy: -92.875 Base-Backbone interact. energy: -0.993 local terms energy: -110.141584 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -29.204 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -547.776957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.776957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.525326 (E_RNA) where: Base-Base interactions energy: -385.005 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.003 local terms energy: -163.517318 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -546.240249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.240249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.495896 (E_RNA) where: Base-Base interactions energy: -387.359 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.004 local terms energy: -159.132942 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -543.423782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.423782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.759041 (E_RNA) where: Base-Base interactions energy: -386.873 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.349 local terms energy: -156.536793 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -534.056838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.056838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.334145 (E_RNA) where: Base-Base interactions energy: -373.034 where: short stacking energy: -145.793 Base-Backbone interact. energy: -0.002 local terms energy: -161.297678 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -521.781757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.781757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.565179 (E_RNA) where: Base-Base interactions energy: -371.476 where: short stacking energy: -150.103 Base-Backbone interact. energy: -0.008 local terms energy: -151.199907 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -456.731464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.731464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.477406 (E_RNA) where: Base-Base interactions energy: -325.742 where: short stacking energy: -117.721 Base-Backbone interact. energy: -1.013 local terms energy: -132.722291 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -450.548084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.548084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.306471 (E_RNA) where: Base-Base interactions energy: -325.208 where: short stacking energy: -115.714 Base-Backbone interact. energy: 2.429 local terms energy: -128.526772 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -430.597606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.597606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.262700 (E_RNA) where: Base-Base interactions energy: -314.480 where: short stacking energy: -118.915 Base-Backbone interact. energy: -0.550 local terms energy: -121.232043 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -447.656320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.656320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.297227 (E_RNA) where: Base-Base interactions energy: -323.515 where: short stacking energy: -119.492 Base-Backbone interact. energy: 1.981 local terms energy: -126.763550 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -371.556399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.556399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.520671 (E_RNA) where: Base-Base interactions energy: -267.372 where: short stacking energy: -98.479 Base-Backbone interact. energy: -0.895 local terms energy: -106.253998 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -554.444931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.444931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.517321 (E_RNA) where: Base-Base interactions energy: -386.850 where: short stacking energy: -149.269 Base-Backbone interact. energy: -0.001 local terms energy: -167.666315 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -543.445483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.445483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.697581 (E_RNA) where: Base-Base interactions energy: -383.753 where: short stacking energy: -154.936 Base-Backbone interact. energy: 0.798 local terms energy: -160.742357 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -46.964 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: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -539.838391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.838391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.520873 (E_RNA) where: Base-Base interactions energy: -373.190 where: short stacking energy: -149.812 Base-Backbone interact. energy: -0.454 local terms energy: -166.876792 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -46.298 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: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -539.097136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.097136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.222530 (E_RNA) where: Base-Base interactions energy: -381.350 where: short stacking energy: -149.347 Base-Backbone interact. energy: -0.013 local terms energy: -157.860029 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -51.378 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: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -517.158174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.158174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.271926 (E_RNA) where: Base-Base interactions energy: -367.126 where: short stacking energy: -140.134 Base-Backbone interact. energy: -0.001 local terms energy: -153.168952 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -454.231969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.231969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.145744 (E_RNA) where: Base-Base interactions energy: -326.723 where: short stacking energy: -121.409 Base-Backbone interact. energy: -0.793 local terms energy: -127.630536 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -35.384 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: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -457.168093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.168093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.382526 (E_RNA) where: Base-Base interactions energy: -320.797 where: short stacking energy: -120.196 Base-Backbone interact. energy: -0.037 local terms energy: -141.548993 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 5.214 (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: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -431.973146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.973146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.223479 (E_RNA) where: Base-Base interactions energy: -305.472 where: short stacking energy: -111.611 Base-Backbone interact. energy: -2.055 local terms energy: -128.349241 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -403.958439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.958439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.219744 (E_RNA) where: Base-Base interactions energy: -280.413 where: short stacking energy: -109.166 Base-Backbone interact. energy: -0.213 local terms energy: -127.593511 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -417.447970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.447970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.602917 (E_RNA) where: Base-Base interactions energy: -300.638 where: short stacking energy: -114.014 Base-Backbone interact. energy: 0.052 local terms energy: -119.017578 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -34.517 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: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -552.216492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.216492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.362641 (E_RNA) where: Base-Base interactions energy: -392.862 where: short stacking energy: -154.729 Base-Backbone interact. energy: -0.152 local terms energy: -159.348740 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -49.626 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: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -541.769428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.769428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.033159 (E_RNA) where: Base-Base interactions energy: -381.726 where: short stacking energy: -151.987 Base-Backbone interact. energy: -0.317 local terms energy: -159.990800 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -47.237 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: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -552.976222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.976222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.116687 (E_RNA) where: Base-Base interactions energy: -394.438 where: short stacking energy: -154.932 Base-Backbone interact. energy: -0.282 local terms energy: -158.396696 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -51.222 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: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -529.810079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.810079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.079574 (E_RNA) where: Base-Base interactions energy: -378.342 where: short stacking energy: -151.378 Base-Backbone interact. energy: -0.001 local terms energy: -152.840912 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -521.828090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.828090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.207530 (E_RNA) where: Base-Base interactions energy: -360.976 where: short stacking energy: -134.368 Base-Backbone interact. energy: -0.287 local terms energy: -161.626805 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.379 (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: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -460.731170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.731170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.208755 (E_RNA) where: Base-Base interactions energy: -329.360 where: short stacking energy: -124.190 Base-Backbone interact. energy: -0.676 local terms energy: -133.173112 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -456.851375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.851375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.677419 (E_RNA) where: Base-Base interactions energy: -326.503 where: short stacking energy: -113.436 Base-Backbone interact. energy: -1.368 local terms energy: -131.806629 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -431.556209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.556209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.957062 (E_RNA) where: Base-Base interactions energy: -319.176 where: short stacking energy: -113.779 Base-Backbone interact. energy: 0.308 local terms energy: -114.088618 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -32.320 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -437.049794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.049794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.894380 (E_RNA) where: Base-Base interactions energy: -307.748 where: short stacking energy: -123.479 Base-Backbone interact. energy: 0.373 local terms energy: -134.233332 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -401.689118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.689118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.799837 (E_RNA) where: Base-Base interactions energy: -291.946 where: short stacking energy: -101.678 Base-Backbone interact. energy: -0.491 local terms energy: -111.362687 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 2.111 (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: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -550.525771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.525771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.918482 (E_RNA) where: Base-Base interactions energy: -379.282 where: short stacking energy: -150.300 Base-Backbone interact. energy: -0.001 local terms energy: -171.919469 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.393 (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: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -545.274455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.274455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.439752 (E_RNA) where: Base-Base interactions energy: -380.875 where: short stacking energy: -150.949 Base-Backbone interact. energy: -0.001 local terms energy: -164.564251 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -48.987 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: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -531.349327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.349327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.843256 (E_RNA) where: Base-Base interactions energy: -370.639 where: short stacking energy: -143.681 Base-Backbone interact. energy: -0.029 local terms energy: -161.174878 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -48.686 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: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -527.846115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.846115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.025291 (E_RNA) where: Base-Base interactions energy: -380.438 where: short stacking energy: -147.566 Base-Backbone interact. energy: -0.002 local terms energy: -147.585519 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -49.319 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: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -511.946907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.946907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.668475 (E_RNA) where: Base-Base interactions energy: -359.058 where: short stacking energy: -148.506 Base-Backbone interact. energy: -0.019 local terms energy: -153.740369 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.722 (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: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -449.276954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.276954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.853114 (E_RNA) where: Base-Base interactions energy: -324.282 where: short stacking energy: -120.010 Base-Backbone interact. energy: 3.605 local terms energy: -131.280187 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -450.623395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.623395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.936155 (E_RNA) where: Base-Base interactions energy: -323.831 where: short stacking energy: -119.784 Base-Backbone interact. energy: -0.285 local terms energy: -127.820732 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -438.531600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.531600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.510791 (E_RNA) where: Base-Base interactions energy: -312.178 where: short stacking energy: -116.214 Base-Backbone interact. energy: 3.935 local terms energy: -133.268324 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -423.888287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.888287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.924954 (E_RNA) where: Base-Base interactions energy: -307.782 where: short stacking energy: -109.478 Base-Backbone interact. energy: -1.348 local terms energy: -118.130089 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -30.392 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -419.919442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.919442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.945738 (E_RNA) where: Base-Base interactions energy: -306.621 where: short stacking energy: -107.919 Base-Backbone interact. energy: -0.932 local terms energy: -118.646757 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -550.659970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.659970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.789534 (E_RNA) where: Base-Base interactions energy: -389.764 where: short stacking energy: -154.441 Base-Backbone interact. energy: -0.003 local terms energy: -161.022790 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -49.808 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: 449 Temperature: 0.950000 Total energy: -541.669868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.669868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.071784 (E_RNA) where: Base-Base interactions energy: -390.513 where: short stacking energy: -152.468 Base-Backbone interact. energy: -0.001 local terms energy: -151.557817 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -537.798456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.798456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.123713 (E_RNA) where: Base-Base interactions energy: -380.740 where: short stacking energy: -148.655 Base-Backbone interact. energy: -0.003 local terms energy: -157.380442 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -47.309 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: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -518.458717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.458717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.740251 (E_RNA) where: Base-Base interactions energy: -365.341 where: short stacking energy: -139.162 Base-Backbone interact. energy: -0.065 local terms energy: -154.053011 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -510.607614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.607614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.269848 (E_RNA) where: Base-Base interactions energy: -361.619 where: short stacking energy: -138.900 Base-Backbone interact. energy: -0.003 local terms energy: -149.647798 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -46.905 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: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -454.234752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.234752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.999194 (E_RNA) where: Base-Base interactions energy: -324.548 where: short stacking energy: -125.779 Base-Backbone interact. energy: -0.649 local terms energy: -131.802340 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -447.366692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.366692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.646691 (E_RNA) where: Base-Base interactions energy: -315.660 where: short stacking energy: -118.534 Base-Backbone interact. energy: -0.506 local terms energy: -135.480027 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -32.846 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: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -440.942478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.942478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.961001 (E_RNA) where: Base-Base interactions energy: -314.682 where: short stacking energy: -123.406 Base-Backbone interact. energy: -0.436 local terms energy: -127.843749 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -441.106541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.106541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.265237 (E_RNA) where: Base-Base interactions energy: -318.289 where: short stacking energy: -107.799 Base-Backbone interact. energy: 0.658 local terms energy: -124.634383 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -32.794 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: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -436.667447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.667447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.011507 (E_RNA) where: Base-Base interactions energy: -320.135 where: short stacking energy: -107.758 Base-Backbone interact. energy: -0.438 local terms energy: -118.438352 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -545.705846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.705846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.969499 (E_RNA) where: Base-Base interactions energy: -384.853 where: short stacking energy: -148.204 Base-Backbone interact. energy: -0.001 local terms energy: -161.622207 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -539.657982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.657982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.889392 (E_RNA) where: Base-Base interactions energy: -383.691 where: short stacking energy: -152.459 Base-Backbone interact. energy: -0.369 local terms energy: -155.829197 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -534.664602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.664602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.332587 (E_RNA) where: Base-Base interactions energy: -378.298 where: short stacking energy: -148.916 Base-Backbone interact. energy: -0.005 local terms energy: -157.029942 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -46.659 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: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -530.601508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.601508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.762591 (E_RNA) where: Base-Base interactions energy: -372.353 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.001 local terms energy: -158.407952 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -50.358 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: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -527.295851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.295851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.559358 (E_RNA) where: Base-Base interactions energy: -374.477 where: short stacking energy: -150.582 Base-Backbone interact. energy: -0.046 local terms energy: -153.036835 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -46.815 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: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -469.023542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.023542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.719870 (E_RNA) where: Base-Base interactions energy: -341.791 where: short stacking energy: -126.519 Base-Backbone interact. energy: -0.898 local terms energy: -128.030630 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 1.696 (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: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -460.106114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.106114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.241430 (E_RNA) where: Base-Base interactions energy: -333.064 where: short stacking energy: -128.194 Base-Backbone interact. energy: 2.080 local terms energy: -130.257363 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -442.646851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.646851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.862532 (E_RNA) where: Base-Base interactions energy: -309.800 where: short stacking energy: -114.522 Base-Backbone interact. energy: 0.777 local terms energy: -135.839383 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -433.455054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.455054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.403005 (E_RNA) where: Base-Base interactions energy: -323.176 where: short stacking energy: -118.541 Base-Backbone interact. energy: 3.119 local terms energy: -114.346675 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -30.197 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: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -415.655083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.655083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.618323 (E_RNA) where: Base-Base interactions energy: -308.665 where: short stacking energy: -107.820 Base-Backbone interact. energy: -0.095 local terms energy: -108.858150 where: bonds (distance) C4'-P energy: -7.305 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -538.296105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.296105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.479563 (E_RNA) where: Base-Base interactions energy: -383.395 where: short stacking energy: -145.390 Base-Backbone interact. energy: -0.005 local terms energy: -155.456585 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -550.192141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.192141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.441846 (E_RNA) where: Base-Base interactions energy: -388.290 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.124 local terms energy: -162.028644 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -50.417 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: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -526.426451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.426451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.667645 (E_RNA) where: Base-Base interactions energy: -369.920 where: short stacking energy: -145.604 Base-Backbone interact. energy: -0.010 local terms energy: -156.737410 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -530.922555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.922555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.963882 (E_RNA) where: Base-Base interactions energy: -375.752 where: short stacking energy: -148.629 Base-Backbone interact. energy: -0.002 local terms energy: -155.209463 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -47.298 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: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -521.188056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.188056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.479259 (E_RNA) where: Base-Base interactions energy: -364.739 where: short stacking energy: -140.239 Base-Backbone interact. energy: -0.158 local terms energy: -156.582695 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -44.582 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: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -470.332440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.332440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.766393 (E_RNA) where: Base-Base interactions energy: -332.234 where: short stacking energy: -118.694 Base-Backbone interact. energy: -0.466 local terms energy: -138.066030 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -458.205600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.205600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.600439 (E_RNA) where: Base-Base interactions energy: -323.338 where: short stacking energy: -119.230 Base-Backbone interact. energy: -0.328 local terms energy: -135.934342 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -37.020 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: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -429.789495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.789495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.841449 (E_RNA) where: Base-Base interactions energy: -313.420 where: short stacking energy: -110.434 Base-Backbone interact. energy: -0.205 local terms energy: -119.216340 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -29.328 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -423.800077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.800077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.344890 (E_RNA) where: Base-Base interactions energy: -303.222 where: short stacking energy: -113.500 Base-Backbone interact. energy: -0.351 local terms energy: -121.772031 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 1.545 (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: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -432.372555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.372555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.788204 (E_RNA) where: Base-Base interactions energy: -317.077 where: short stacking energy: -112.068 Base-Backbone interact. energy: 0.018 local terms energy: -117.729475 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -37.489 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: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -546.560226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.560226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.592827 (E_RNA) where: Base-Base interactions energy: -386.179 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.733 local terms energy: -159.680699 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -541.639230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.639230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.933180 (E_RNA) where: Base-Base interactions energy: -380.911 where: short stacking energy: -156.642 Base-Backbone interact. energy: -0.590 local terms energy: -161.283864 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -538.476322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.476322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.695746 (E_RNA) where: Base-Base interactions energy: -372.599 where: short stacking energy: -147.745 Base-Backbone interact. energy: -0.017 local terms energy: -166.079650 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -48.053 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: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -523.981338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.981338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.283372 (E_RNA) where: Base-Base interactions energy: -379.035 where: short stacking energy: -145.659 Base-Backbone interact. energy: -0.007 local terms energy: -145.241912 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -45.068 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: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -533.970312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.970312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.184019 (E_RNA) where: Base-Base interactions energy: -376.981 where: short stacking energy: -147.748 Base-Backbone interact. energy: -0.113 local terms energy: -157.090232 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -475.276775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.276775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.887530 (E_RNA) where: Base-Base interactions energy: -338.908 where: short stacking energy: -124.769 Base-Backbone interact. energy: 0.299 local terms energy: -139.278527 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -447.265192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.265192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.768317 (E_RNA) where: Base-Base interactions energy: -327.836 where: short stacking energy: -115.135 Base-Backbone interact. energy: -0.752 local terms energy: -119.841802 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -444.379637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.379637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.279728 (E_RNA) where: Base-Base interactions energy: -314.608 where: short stacking energy: -113.200 Base-Backbone interact. energy: -0.875 local terms energy: -130.795807 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. 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: -421.661522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.661522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.454610 (E_RNA) where: Base-Base interactions energy: -304.654 where: short stacking energy: -111.329 Base-Backbone interact. energy: -0.119 local terms energy: -121.681832 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -424.884908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.884908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.200198 (E_RNA) where: Base-Base interactions energy: -312.124 where: short stacking energy: -117.669 Base-Backbone interact. energy: 1.000 local terms energy: -115.075744 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -557.311118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.311118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.504657 (E_RNA) where: Base-Base interactions energy: -396.681 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.008 local terms energy: -160.816184 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -53.172 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: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -538.800546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.800546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.275726 (E_RNA) where: Base-Base interactions energy: -381.353 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.000 local terms energy: -157.922440 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -49.173 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: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -520.104768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.104768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.280479 (E_RNA) where: Base-Base interactions energy: -372.654 where: short stacking energy: -145.409 Base-Backbone interact. energy: -0.043 local terms energy: -147.583714 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -43.604 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: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -531.424854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.424854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.758977 (E_RNA) where: Base-Base interactions energy: -370.390 where: short stacking energy: -147.606 Base-Backbone interact. energy: -0.002 local terms energy: -161.367394 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -44.684 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: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -513.289938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.289938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.421216 (E_RNA) where: Base-Base interactions energy: -362.166 where: short stacking energy: -140.385 Base-Backbone interact. energy: -0.241 local terms energy: -151.013816 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -462.039810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.039810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.837716 (E_RNA) where: Base-Base interactions energy: -342.154 where: short stacking energy: -122.668 Base-Backbone interact. energy: -0.442 local terms energy: -123.241065 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -462.919971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.919971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.397996 (E_RNA) where: Base-Base interactions energy: -340.769 where: short stacking energy: -128.892 Base-Backbone interact. energy: -0.028 local terms energy: -123.600886 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -38.458 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: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -424.968493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.968493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.892785 (E_RNA) where: Base-Base interactions energy: -310.765 where: short stacking energy: -116.163 Base-Backbone interact. energy: -0.780 local terms energy: -121.347935 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 7.924 (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: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -415.085525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.085525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.662172 (E_RNA) where: Base-Base interactions energy: -309.143 where: short stacking energy: -113.073 Base-Backbone interact. energy: 1.796 local terms energy: -110.314529 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -417.600463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.600463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.620009 (E_RNA) where: Base-Base interactions energy: -292.466 where: short stacking energy: -118.000 Base-Backbone interact. energy: -0.596 local terms energy: -127.558595 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -548.929243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.929243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.148147 (E_RNA) where: Base-Base interactions energy: -388.555 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.001 local terms energy: -160.785787 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -549.947900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.947900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.628428 (E_RNA) where: Base-Base interactions energy: -387.534 where: short stacking energy: -154.408 Base-Backbone interact. energy: -0.006 local terms energy: -163.087607 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -542.907393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.907393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.103171 (E_RNA) where: Base-Base interactions energy: -383.791 where: short stacking energy: -149.915 Base-Backbone interact. energy: -0.127 local terms energy: -159.184838 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -49.944 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: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -518.660153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.660153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.977012 (E_RNA) where: Base-Base interactions energy: -368.939 where: short stacking energy: -147.313 Base-Backbone interact. energy: -0.043 local terms energy: -149.995203 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -459.439384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.439384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.538061 (E_RNA) where: Base-Base interactions energy: -343.751 where: short stacking energy: -134.549 Base-Backbone interact. energy: 0.168 local terms energy: -119.955508 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -34.614 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: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -491.618137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.618137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.832282 (E_RNA) where: Base-Base interactions energy: -355.638 where: short stacking energy: -135.553 Base-Backbone interact. energy: -0.041 local terms energy: -136.153944 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -43.770 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: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -461.640701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.640701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.079474 (E_RNA) where: Base-Base interactions energy: -341.096 where: short stacking energy: -126.020 Base-Backbone interact. energy: 0.276 local terms energy: -121.259907 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -430.192351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.192351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.660366 (E_RNA) where: Base-Base interactions energy: -312.455 where: short stacking energy: -112.995 Base-Backbone interact. energy: -1.319 local terms energy: -118.886561 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 2.468 (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: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -406.860833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.860833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.152657 (E_RNA) where: Base-Base interactions energy: -297.170 where: short stacking energy: -104.160 Base-Backbone interact. energy: -0.040 local terms energy: -113.284743 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -30.770 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -413.325695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.325695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.213089 (E_RNA) where: Base-Base interactions energy: -284.881 where: short stacking energy: -106.194 Base-Backbone interact. energy: 0.797 local terms energy: -134.128876 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 4.887 (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: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -548.340720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.340720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.523262 (E_RNA) where: Base-Base interactions energy: -392.751 where: short stacking energy: -150.726 Base-Backbone interact. energy: -0.020 local terms energy: -155.752007 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -49.082 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: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -544.067555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.067555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.167540 (E_RNA) where: Base-Base interactions energy: -388.671 where: short stacking energy: -150.390 Base-Backbone interact. energy: -0.001 local terms energy: -155.495868 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -47.902 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: 455 Temperature: 1.000000 Total energy: -533.086423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.086423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.373760 (E_RNA) where: Base-Base interactions energy: -381.930 where: short stacking energy: -155.015 Base-Backbone interact. energy: -0.326 local terms energy: -151.117109 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -528.120190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.120190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.463095 (E_RNA) where: Base-Base interactions energy: -379.996 where: short stacking energy: -146.857 Base-Backbone interact. energy: -0.122 local terms energy: -148.344721 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -455.488055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.488055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.021030 (E_RNA) where: Base-Base interactions energy: -322.011 where: short stacking energy: -110.352 Base-Backbone interact. energy: -0.373 local terms energy: -140.370265 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.734 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -463.841644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.841644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.659729 (E_RNA) where: Base-Base interactions energy: -335.067 where: short stacking energy: -123.956 Base-Backbone interact. energy: -0.059 local terms energy: -129.534364 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -506.223590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.223590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.592830 (E_RNA) where: Base-Base interactions energy: -360.502 where: short stacking energy: -144.209 Base-Backbone interact. energy: -0.045 local terms energy: -146.045460 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -44.063 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: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -447.699107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.699107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.504471 (E_RNA) where: Base-Base interactions energy: -324.659 where: short stacking energy: -115.897 Base-Backbone interact. energy: 0.473 local terms energy: -125.317541 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -422.239142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.239142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.067436 (E_RNA) where: Base-Base interactions energy: -302.258 where: short stacking energy: -103.969 Base-Backbone interact. energy: -0.191 local terms energy: -121.618267 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -410.882188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.882188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.079434 (E_RNA) where: Base-Base interactions energy: -302.429 where: short stacking energy: -102.757 Base-Backbone interact. energy: 3.345 local terms energy: -114.995616 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -555.807500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.807500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.877691 (E_RNA) where: Base-Base interactions energy: -391.586 where: short stacking energy: -155.118 Base-Backbone interact. energy: -0.002 local terms energy: -164.289539 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -47.917 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: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -540.376590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.376590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.521864 (E_RNA) where: Base-Base interactions energy: -396.303 where: short stacking energy: -156.876 Base-Backbone interact. energy: -0.610 local terms energy: -143.608833 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -542.778029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.778029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.006036 (E_RNA) where: Base-Base interactions energy: -386.353 where: short stacking energy: -155.426 Base-Backbone interact. energy: -0.591 local terms energy: -156.061456 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -523.732626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.732626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.195833 (E_RNA) where: Base-Base interactions energy: -367.659 where: short stacking energy: -150.921 Base-Backbone interact. energy: -0.761 local terms energy: -155.776530 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -468.283693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.283693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.138706 (E_RNA) where: Base-Base interactions energy: -346.377 where: short stacking energy: -123.842 Base-Backbone interact. energy: -0.624 local terms energy: -123.138379 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -460.705600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.705600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.539151 (E_RNA) where: Base-Base interactions energy: -332.777 where: short stacking energy: -118.018 Base-Backbone interact. energy: 1.711 local terms energy: -131.646100 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -497.672929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.672929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.003734 (E_RNA) where: Base-Base interactions energy: -347.465 where: short stacking energy: -129.221 Base-Backbone interact. energy: -0.007 local terms energy: -150.531923 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -47.045 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: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -449.050550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.050550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.120165 (E_RNA) where: Base-Base interactions energy: -322.232 where: short stacking energy: -121.763 Base-Backbone interact. energy: -0.757 local terms energy: -131.130898 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -430.092842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.092842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.319825 (E_RNA) where: Base-Base interactions energy: -308.668 where: short stacking energy: -109.736 Base-Backbone interact. energy: 0.562 local terms energy: -125.213947 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -412.940573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.940573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.554882 (E_RNA) where: Base-Base interactions energy: -296.758 where: short stacking energy: -108.365 Base-Backbone interact. energy: -0.148 local terms energy: -117.648884 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -544.197683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.197683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.442227 (E_RNA) where: Base-Base interactions energy: -383.897 where: short stacking energy: -156.748 Base-Backbone interact. energy: -0.028 local terms energy: -160.517978 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -538.491983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.491983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.777274 (E_RNA) where: Base-Base interactions energy: -380.803 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.003 local terms energy: -157.971374 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -48.471 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: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -538.526801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.526801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.917064 (E_RNA) where: Base-Base interactions energy: -388.120 where: short stacking energy: -157.210 Base-Backbone interact. energy: -0.012 local terms energy: -152.336906 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -530.691606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.691606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.862889 (E_RNA) where: Base-Base interactions energy: -383.862 where: short stacking energy: -148.308 Base-Backbone interact. energy: -0.004 local terms energy: -146.996063 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -490.608122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.608122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.156555 (E_RNA) where: Base-Base interactions energy: -353.200 where: short stacking energy: -133.382 Base-Backbone interact. energy: 2.909 local terms energy: -140.865543 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -518.964602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.964602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.403700 (E_RNA) where: Base-Base interactions energy: -378.552 where: short stacking energy: -148.750 Base-Backbone interact. energy: -0.368 local terms energy: -140.484131 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -43.143 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: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -458.009390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.009390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.277190 (E_RNA) where: Base-Base interactions energy: -328.878 where: short stacking energy: -126.474 Base-Backbone interact. energy: 3.285 local terms energy: -134.684374 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -417.464092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.464092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.426983 (E_RNA) where: Base-Base interactions energy: -301.477 where: short stacking energy: -112.912 Base-Backbone interact. energy: -0.898 local terms energy: -118.052684 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -29.449 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: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -452.636846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.636846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.261231 (E_RNA) where: Base-Base interactions energy: -336.287 where: short stacking energy: -126.383 Base-Backbone interact. energy: 3.556 local terms energy: -121.529963 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -35.363 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: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -385.492015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.492015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.340377 (E_RNA) where: Base-Base interactions energy: -277.808 where: short stacking energy: -104.128 Base-Backbone interact. energy: -0.038 local terms energy: -112.494292 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -549.306332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.306332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.456580 (E_RNA) where: Base-Base interactions energy: -384.828 where: short stacking energy: -151.098 Base-Backbone interact. energy: -0.050 local terms energy: -164.578869 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -48.606 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: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -531.219587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.219587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.499887 (E_RNA) where: Base-Base interactions energy: -379.448 where: short stacking energy: -149.303 Base-Backbone interact. energy: -0.003 local terms energy: -152.048773 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -46.912 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -532.234782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.234782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.544277 (E_RNA) where: Base-Base interactions energy: -374.360 where: short stacking energy: -145.827 Base-Backbone interact. energy: -0.011 local terms energy: -158.173577 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -46.267 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: 458 Temperature: 1.050000 Total energy: -531.359361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.359361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.931671 (E_RNA) where: Base-Base interactions energy: -372.368 where: short stacking energy: -144.142 Base-Backbone interact. energy: -0.212 local terms energy: -159.351298 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -49.893 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: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -517.778463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.778463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.071914 (E_RNA) where: Base-Base interactions energy: -380.277 where: short stacking energy: -150.066 Base-Backbone interact. energy: -0.119 local terms energy: -137.676227 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -48.102 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: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -482.376221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.376221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.766384 (E_RNA) where: Base-Base interactions energy: -351.946 where: short stacking energy: -123.453 Base-Backbone interact. energy: -0.861 local terms energy: -129.959371 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -33.576 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: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -463.992108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.992108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.443095 (E_RNA) where: Base-Base interactions energy: -332.904 where: short stacking energy: -115.661 Base-Backbone interact. energy: -1.000 local terms energy: -132.170622 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 1.451 (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: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -406.939107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.939107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.715273 (E_RNA) where: Base-Base interactions energy: -295.465 where: short stacking energy: -104.815 Base-Backbone interact. energy: -0.744 local terms energy: -116.506721 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -439.526766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.526766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.186561 (E_RNA) where: Base-Base interactions energy: -324.782 where: short stacking energy: -116.199 Base-Backbone interact. energy: -0.678 local terms energy: -117.916552 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -396.150997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.150997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.997547 (E_RNA) where: Base-Base interactions energy: -293.343 where: short stacking energy: -107.109 Base-Backbone interact. energy: -0.131 local terms energy: -112.523578 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 9.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -552.948181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.948181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.993836 (E_RNA) where: Base-Base interactions energy: -381.665 where: short stacking energy: -153.687 Base-Backbone interact. energy: -0.722 local terms energy: -170.606696 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -51.518 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: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -541.320206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.320206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.479256 (E_RNA) where: Base-Base interactions energy: -389.520 where: short stacking energy: -151.335 Base-Backbone interact. energy: -0.008 local terms energy: -153.076327 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -534.219239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.219239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.412631 (E_RNA) where: Base-Base interactions energy: -371.939 where: short stacking energy: -144.714 Base-Backbone interact. energy: -0.006 local terms energy: -162.903506 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -532.989227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.989227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.696323 (E_RNA) where: Base-Base interactions energy: -381.924 where: short stacking energy: -153.660 Base-Backbone interact. energy: -0.002 local terms energy: -151.769874 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -51.142 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: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -507.894224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.894224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.254292 (E_RNA) where: Base-Base interactions energy: -357.555 where: short stacking energy: -138.664 Base-Backbone interact. energy: -0.127 local terms energy: -150.571814 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -46.917 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: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -477.647718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.647718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.836891 (E_RNA) where: Base-Base interactions energy: -340.186 where: short stacking energy: -124.182 Base-Backbone interact. energy: 5.198 local terms energy: -142.848688 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -37.822 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: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -452.402673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.402673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.614954 (E_RNA) where: Base-Base interactions energy: -322.418 where: short stacking energy: -117.101 Base-Backbone interact. energy: -1.184 local terms energy: -130.012493 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -34.879 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: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -431.533762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.533762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.846875 (E_RNA) where: Base-Base interactions energy: -305.651 where: short stacking energy: -117.879 Base-Backbone interact. energy: -0.934 local terms energy: -129.261427 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -424.058396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.058396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.088373 (E_RNA) where: Base-Base interactions energy: -295.364 where: short stacking energy: -112.013 Base-Backbone interact. energy: -0.017 local terms energy: -131.390355 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -414.234406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.234406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.351363 (E_RNA) where: Base-Base interactions energy: -300.093 where: short stacking energy: -114.775 Base-Backbone interact. energy: 1.967 local terms energy: -119.225531 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -551.766450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.766450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.891017 (E_RNA) where: Base-Base interactions energy: -393.927 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.000 local terms energy: -158.637770 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -541.929206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.929206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.041779 (E_RNA) where: Base-Base interactions energy: -379.425 where: short stacking energy: -153.177 Base-Backbone interact. energy: -0.001 local terms energy: -164.461666 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -531.739392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.739392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.807548 (E_RNA) where: Base-Base interactions energy: -376.847 where: short stacking energy: -144.800 Base-Backbone interact. energy: -0.123 local terms energy: -155.116309 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.068 (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: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -523.231666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.231666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.513042 (E_RNA) where: Base-Base interactions energy: -369.024 where: short stacking energy: -145.952 Base-Backbone interact. energy: -0.001 local terms energy: -154.487329 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -476.425676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.425676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.161930 (E_RNA) where: Base-Base interactions energy: -333.362 where: short stacking energy: -130.741 Base-Backbone interact. energy: 1.651 local terms energy: -146.450081 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -507.775865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.775865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.168609 (E_RNA) where: Base-Base interactions energy: -355.722 where: short stacking energy: -136.057 Base-Backbone interact. energy: -0.008 local terms energy: -152.439287 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -43.345 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: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -468.641586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.641586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.322304 (E_RNA) where: Base-Base interactions energy: -345.562 where: short stacking energy: -125.651 Base-Backbone interact. energy: -0.985 local terms energy: -123.775625 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -34.752 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: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -408.688416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.688416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.795676 (E_RNA) where: Base-Base interactions energy: -288.665 where: short stacking energy: -101.554 Base-Backbone interact. energy: -1.236 local terms energy: -120.895121 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -441.283156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.283156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.948931 (E_RNA) where: Base-Base interactions energy: -323.970 where: short stacking energy: -121.535 Base-Backbone interact. energy: -0.503 local terms energy: -117.476228 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -33.773 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: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -401.955253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.955253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.362727 (E_RNA) where: Base-Base interactions energy: -288.638 where: short stacking energy: -105.541 Base-Backbone interact. energy: 0.042 local terms energy: -116.767092 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -552.680756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.680756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.841403 (E_RNA) where: Base-Base interactions energy: -391.404 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.249 local terms energy: -163.198206 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -538.045800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.045800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.219410 (E_RNA) where: Base-Base interactions energy: -385.242 where: short stacking energy: -149.590 Base-Backbone interact. energy: -0.047 local terms energy: -152.929904 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -47.377 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: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -531.791037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.791037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.922276 (E_RNA) where: Base-Base interactions energy: -381.254 where: short stacking energy: -148.748 Base-Backbone interact. energy: -0.008 local terms energy: -150.660981 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -44.597 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: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -509.573794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.573794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.381206 (E_RNA) where: Base-Base interactions energy: -356.758 where: short stacking energy: -135.171 Base-Backbone interact. energy: -0.155 local terms energy: -153.872071 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -489.300498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.300498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.878505 (E_RNA) where: Base-Base interactions energy: -354.725 where: short stacking energy: -132.833 Base-Backbone interact. energy: 1.066 local terms energy: -136.219101 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -35.670 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: 461 Temperature: 1.150000 Total energy: -500.355962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.355962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.660132 (E_RNA) where: Base-Base interactions energy: -364.128 where: short stacking energy: -142.170 Base-Backbone interact. energy: -0.339 local terms energy: -136.193367 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -41.487 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: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -475.210676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.210676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.809378 (E_RNA) where: Base-Base interactions energy: -337.422 where: short stacking energy: -131.398 Base-Backbone interact. energy: -0.885 local terms energy: -137.502572 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -41.253 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: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -437.707986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.707986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.129096 (E_RNA) where: Base-Base interactions energy: -321.834 where: short stacking energy: -120.774 Base-Backbone interact. energy: 0.660 local terms energy: -118.955384 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -390.188901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.188901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.079152 (E_RNA) where: Base-Base interactions energy: -289.276 where: short stacking energy: -101.901 Base-Backbone interact. energy: -0.303 local terms energy: -102.500838 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -25.457 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: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -389.374947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.374947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.814191 (E_RNA) where: Base-Base interactions energy: -287.061 where: short stacking energy: -96.477 Base-Backbone interact. energy: -0.470 local terms energy: -112.283536 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -26.575 Dist. restrs. and SS energy: 10.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -546.106077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.106077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.352561 (E_RNA) where: Base-Base interactions energy: -376.200 where: short stacking energy: -150.892 Base-Backbone interact. energy: -0.005 local terms energy: -170.147687 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -548.658415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.658415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.013480 (E_RNA) where: Base-Base interactions energy: -382.841 where: short stacking energy: -150.836 Base-Backbone interact. energy: -0.003 local terms energy: -166.169358 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.433 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: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -539.537809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.537809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.947996 (E_RNA) where: Base-Base interactions energy: -383.085 where: short stacking energy: -149.391 Base-Backbone interact. energy: -0.002 local terms energy: -158.715173 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -524.070475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.070475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.262056 (E_RNA) where: Base-Base interactions energy: -372.918 where: short stacking energy: -144.947 Base-Backbone interact. energy: -0.003 local terms energy: -151.386568 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -528.663257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.663257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.192546 (E_RNA) where: Base-Base interactions energy: -373.820 where: short stacking energy: -148.395 Base-Backbone interact. energy: -0.003 local terms energy: -155.369643 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -46.770 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: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -473.674045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.674045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.426009 (E_RNA) where: Base-Base interactions energy: -336.779 where: short stacking energy: -123.998 Base-Backbone interact. energy: 1.121 local terms energy: -138.768331 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -474.870427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.870427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.777623 (E_RNA) where: Base-Base interactions energy: -334.582 where: short stacking energy: -129.587 Base-Backbone interact. energy: -1.096 local terms energy: -141.099815 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -39.905 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: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -458.596135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.596135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.469628 (E_RNA) where: Base-Base interactions energy: -329.004 where: short stacking energy: -119.532 Base-Backbone interact. energy: 1.658 local terms energy: -132.547531 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -402.108057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.108057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.249306 (E_RNA) where: Base-Base interactions energy: -294.885 where: short stacking energy: -101.175 Base-Backbone interact. energy: -0.620 local terms energy: -107.744344 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -379.603639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.603639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.398509 (E_RNA) where: Base-Base interactions energy: -276.941 where: short stacking energy: -101.400 Base-Backbone interact. energy: -0.071 local terms energy: -105.385766 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 2.795 (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: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -550.201689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.201689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.310413 (E_RNA) where: Base-Base interactions energy: -386.077 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.003 local terms energy: -164.230249 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -47.754 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: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -540.929413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.929413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.101664 (E_RNA) where: Base-Base interactions energy: -386.965 where: short stacking energy: -155.996 Base-Backbone interact. energy: -0.362 local terms energy: -153.774288 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -48.082 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: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -537.625927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.625927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.875734 (E_RNA) where: Base-Base interactions energy: -385.626 where: short stacking energy: -150.446 Base-Backbone interact. energy: -0.006 local terms energy: -152.260817 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -540.696023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.696023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.109793 (E_RNA) where: Base-Base interactions energy: -375.204 where: short stacking energy: -152.554 Base-Backbone interact. energy: -0.002 local terms energy: -165.903810 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -52.158 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: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -521.945130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.945130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.498467 (E_RNA) where: Base-Base interactions energy: -378.344 where: short stacking energy: -147.480 Base-Backbone interact. energy: -0.243 local terms energy: -143.911940 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -46.026 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: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -450.935436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.935436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.201614 (E_RNA) where: Base-Base interactions energy: -331.561 where: short stacking energy: -120.768 Base-Backbone interact. energy: 2.055 local terms energy: -121.695350 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -474.320152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.320152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.627920 (E_RNA) where: Base-Base interactions energy: -350.932 where: short stacking energy: -129.402 Base-Backbone interact. energy: -1.762 local terms energy: -122.934308 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -445.517366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.517366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.296508 (E_RNA) where: Base-Base interactions energy: -329.473 where: short stacking energy: -122.330 Base-Backbone interact. energy: -0.025 local terms energy: -118.798738 where: bonds (distance) C4'-P energy: -11.525 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 2.779 (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: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -406.968228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.968228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.323451 (E_RNA) where: Base-Base interactions energy: -297.696 where: short stacking energy: -111.718 Base-Backbone interact. energy: -0.436 local terms energy: -114.191912 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -403.586813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.586813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.174431 (E_RNA) where: Base-Base interactions energy: -296.968 where: short stacking energy: -112.280 Base-Backbone interact. energy: 0.509 local terms energy: -111.715536 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -540.050166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.050166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.435586 (E_RNA) where: Base-Base interactions energy: -376.983 where: short stacking energy: -155.741 Base-Backbone interact. energy: -0.004 local terms energy: -163.776012 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -549.980148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.980148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.058150 (E_RNA) where: Base-Base interactions energy: -383.723 where: short stacking energy: -151.656 Base-Backbone interact. energy: -0.007 local terms energy: -166.328377 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -48.880 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: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -531.586928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.586928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.665010 (E_RNA) where: Base-Base interactions energy: -377.205 where: short stacking energy: -147.452 Base-Backbone interact. energy: -0.293 local terms energy: -154.167119 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -46.625 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: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -521.485171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.485171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.512886 (E_RNA) where: Base-Base interactions energy: -367.736 where: short stacking energy: -141.320 Base-Backbone interact. energy: 1.492 local terms energy: -156.268086 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -524.216282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.216282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.572979 (E_RNA) where: Base-Base interactions energy: -363.828 where: short stacking energy: -139.545 Base-Backbone interact. energy: -0.054 local terms energy: -160.690864 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -456.086761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.086761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.977198 (E_RNA) where: Base-Base interactions energy: -337.347 where: short stacking energy: -124.582 Base-Backbone interact. energy: 1.873 local terms energy: -121.503538 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -33.904 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: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -430.072593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.072593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.965765 (E_RNA) where: Base-Base interactions energy: -311.512 where: short stacking energy: -108.751 Base-Backbone interact. energy: -0.358 local terms energy: -119.317223 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -460.470086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.470086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.936605 (E_RNA) where: Base-Base interactions energy: -325.236 where: short stacking energy: -120.706 Base-Backbone interact. energy: -1.636 local terms energy: -135.065031 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -396.893956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.893956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.349512 (E_RNA) where: Base-Base interactions energy: -281.779 where: short stacking energy: -103.316 Base-Backbone interact. energy: -0.172 local terms energy: -117.398789 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -374.480761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.480761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.335078 (E_RNA) where: Base-Base interactions energy: -279.635 where: short stacking energy: -104.467 Base-Backbone interact. energy: 0.190 local terms energy: -99.889689 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -552.633683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.633683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.759158 (E_RNA) where: Base-Base interactions energy: -395.073 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.009 local terms energy: -158.281053 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.125 (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: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -528.691456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.691456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.984836 (E_RNA) where: Base-Base interactions energy: -378.589 where: short stacking energy: -147.892 Base-Backbone interact. energy: -0.013 local terms energy: -150.382332 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -542.828020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.828020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.062912 (E_RNA) where: Base-Base interactions energy: -384.043 where: short stacking energy: -150.181 Base-Backbone interact. energy: -0.114 local terms energy: -158.906394 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -46.402 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: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -523.641291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.641291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.832889 (E_RNA) where: Base-Base interactions energy: -375.676 where: short stacking energy: -145.590 Base-Backbone interact. energy: -0.003 local terms energy: -148.153938 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -44.344 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: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -513.913362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.913362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.391275 (E_RNA) where: Base-Base interactions energy: -359.812 where: short stacking energy: -135.190 Base-Backbone interact. energy: 1.445 local terms energy: -156.024563 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -43.820 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: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -463.544341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.544341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.910856 (E_RNA) where: Base-Base interactions energy: -345.330 where: short stacking energy: -134.121 Base-Backbone interact. energy: 2.002 local terms energy: -120.582171 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -457.076433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.076433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.374675 (E_RNA) where: Base-Base interactions energy: -329.541 where: short stacking energy: -128.201 Base-Backbone interact. energy: 1.501 local terms energy: -132.334747 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -35.186 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: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -471.494154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.494154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.020286 (E_RNA) where: Base-Base interactions energy: -336.356 where: short stacking energy: -118.126 Base-Backbone interact. energy: 3.567 local terms energy: -139.231507 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -37.256 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: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -404.571584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.571584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.797024 (E_RNA) where: Base-Base interactions energy: -286.271 where: short stacking energy: -100.272 Base-Backbone interact. energy: -0.398 local terms energy: -123.127190 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -32.388 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -394.859229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.859229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.149901 (E_RNA) where: Base-Base interactions energy: -281.155 where: short stacking energy: -101.966 Base-Backbone interact. energy: -0.360 local terms energy: -118.634802 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: 5.291 (S_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: 466 Temperature: 0.900000 Total energy: -550.523662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.523662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.758808 (E_RNA) where: Base-Base interactions energy: -390.853 where: short stacking energy: -152.857 Base-Backbone interact. energy: -0.072 local terms energy: -159.833827 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -47.931 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: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -545.400897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.400897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.466726 (E_RNA) where: Base-Base interactions energy: -381.039 where: short stacking energy: -150.641 Base-Backbone interact. energy: -0.260 local terms energy: -164.168074 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -49.364 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: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -539.166089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.166089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.322902 (E_RNA) where: Base-Base interactions energy: -388.499 where: short stacking energy: -152.975 Base-Backbone interact. energy: -0.622 local terms energy: -150.201421 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -47.417 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: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -527.837095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.837095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.250768 (E_RNA) where: Base-Base interactions energy: -376.103 where: short stacking energy: -149.066 Base-Backbone interact. energy: -0.001 local terms energy: -152.336378 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -514.098043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.098043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.486851 (E_RNA) where: Base-Base interactions energy: -358.709 where: short stacking energy: -136.222 Base-Backbone interact. energy: -0.065 local terms energy: -155.712120 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -44.852 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: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -470.122008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.122008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.973903 (E_RNA) where: Base-Base interactions energy: -331.784 where: short stacking energy: -128.291 Base-Backbone interact. energy: 0.475 local terms energy: -139.664793 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -457.637708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.637708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.202404 (E_RNA) where: Base-Base interactions energy: -342.331 where: short stacking energy: -127.277 Base-Backbone interact. energy: -0.398 local terms energy: -116.474295 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -445.286103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.286103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.788671 (E_RNA) where: Base-Base interactions energy: -329.104 where: short stacking energy: -116.879 Base-Backbone interact. energy: 0.434 local terms energy: -119.119169 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -427.924768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.924768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.779825 (E_RNA) where: Base-Base interactions energy: -310.781 where: short stacking energy: -115.270 Base-Backbone interact. energy: -1.247 local terms energy: -117.751191 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -397.155335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.155335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.967629 (E_RNA) where: Base-Base interactions energy: -279.028 where: short stacking energy: -108.568 Base-Backbone interact. energy: -0.187 local terms energy: -125.752483 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 7.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -543.390360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.390360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.508947 (E_RNA) where: Base-Base interactions energy: -385.910 where: short stacking energy: -151.104 Base-Backbone interact. energy: -0.004 local terms energy: -157.595377 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -45.830 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: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -542.851696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.851696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.955499 (E_RNA) where: Base-Base interactions energy: -391.664 where: short stacking energy: -155.282 Base-Backbone interact. energy: -0.003 local terms energy: -151.288838 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -45.940 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: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -529.038461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.038461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.204605 (E_RNA) where: Base-Base interactions energy: -374.257 where: short stacking energy: -150.754 Base-Backbone interact. energy: -0.141 local terms energy: -154.807187 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -48.056 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: 467 Temperature: 1.050000 Total energy: -527.589101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.589101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.787094 (E_RNA) where: Base-Base interactions energy: -370.812 where: short stacking energy: -143.975 Base-Backbone interact. energy: -0.005 local terms energy: -157.894543 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -519.796708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.796708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.288334 (E_RNA) where: Base-Base interactions energy: -371.856 where: short stacking energy: -141.933 Base-Backbone interact. energy: -0.001 local terms energy: -148.430596 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -47.913 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: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -479.491424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.491424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.709037 (E_RNA) where: Base-Base interactions energy: -345.580 where: short stacking energy: -131.179 Base-Backbone interact. energy: -0.839 local terms energy: -136.289394 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -463.121384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.121384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.503378 (E_RNA) where: Base-Base interactions energy: -330.942 where: short stacking energy: -123.224 Base-Backbone interact. energy: 0.382 local terms energy: -133.944155 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -33.935 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: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -416.538826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.538826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.842340 (E_RNA) where: Base-Base interactions energy: -300.305 where: short stacking energy: -112.839 Base-Backbone interact. energy: 1.785 local terms energy: -120.322575 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -451.690580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.690580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.027983 (E_RNA) where: Base-Base interactions energy: -327.614 where: short stacking energy: -116.025 Base-Backbone interact. energy: 0.068 local terms energy: -125.481803 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -32.372 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: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -404.724391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.724391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.020652 (E_RNA) where: Base-Base interactions energy: -303.446 where: short stacking energy: -108.306 Base-Backbone interact. energy: -0.161 local terms energy: -103.414080 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -548.040088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.040088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.309844 (E_RNA) where: Base-Base interactions energy: -394.462 where: short stacking energy: -158.034 Base-Backbone interact. energy: -0.246 local terms energy: -153.687489 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -539.029888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.029888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.125030 (E_RNA) where: Base-Base interactions energy: -391.584 where: short stacking energy: -149.790 Base-Backbone interact. energy: -0.757 local terms energy: -146.783328 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -533.819924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.819924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.087028 (E_RNA) where: Base-Base interactions energy: -379.314 where: short stacking energy: -148.950 Base-Backbone interact. energy: -0.015 local terms energy: -154.757727 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -49.471 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: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -516.036284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.036284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.182398 (E_RNA) where: Base-Base interactions energy: -364.117 where: short stacking energy: -139.317 Base-Backbone interact. energy: -0.155 local terms energy: -151.910392 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -45.842 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: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -480.672583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.672583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.956154 (E_RNA) where: Base-Base interactions energy: -342.395 where: short stacking energy: -128.387 Base-Backbone interact. energy: -0.457 local terms energy: -138.104139 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -37.706 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: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -502.558920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.558920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.832102 (E_RNA) where: Base-Base interactions energy: -368.851 where: short stacking energy: -140.409 Base-Backbone interact. energy: -0.002 local terms energy: -133.978661 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -43.482 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: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -449.599072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.599072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.867033 (E_RNA) where: Base-Base interactions energy: -320.486 where: short stacking energy: -116.579 Base-Backbone interact. energy: -1.717 local terms energy: -133.664239 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 6.268 (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: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -446.690555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.690555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.428827 (E_RNA) where: Base-Base interactions energy: -309.669 where: short stacking energy: -113.031 Base-Backbone interact. energy: 0.125 local terms energy: -137.885107 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -33.388 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: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -414.398824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.398824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.964483 (E_RNA) where: Base-Base interactions energy: -297.695 where: short stacking energy: -108.619 Base-Backbone interact. energy: 0.177 local terms energy: -121.445527 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -429.808072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.808072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.935192 (E_RNA) where: Base-Base interactions energy: -317.716 where: short stacking energy: -119.681 Base-Backbone interact. energy: 1.381 local terms energy: -114.600670 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -545.721740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.721740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.831535 (E_RNA) where: Base-Base interactions energy: -387.195 where: short stacking energy: -153.188 Base-Backbone interact. energy: -0.001 local terms energy: -158.635860 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -42.492 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: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -541.245870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.245870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.577432 (E_RNA) where: Base-Base interactions energy: -382.148 where: short stacking energy: -152.032 Base-Backbone interact. energy: -0.001 local terms energy: -160.069420 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -529.216971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.216971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.326277 (E_RNA) where: Base-Base interactions energy: -376.309 where: short stacking energy: -149.799 Base-Backbone interact. energy: 1.225 local terms energy: -154.242113 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -46.701 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: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -498.039372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.039372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.721108 (E_RNA) where: Base-Base interactions energy: -354.021 where: short stacking energy: -134.992 Base-Backbone interact. energy: -0.985 local terms energy: -143.714968 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -36.680 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: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -506.749800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.749800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.196499 (E_RNA) where: Base-Base interactions energy: -381.924 where: short stacking energy: -146.426 Base-Backbone interact. energy: -0.165 local terms energy: -126.297012 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -515.350358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.350358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.106637 (E_RNA) where: Base-Base interactions energy: -353.514 where: short stacking energy: -138.191 Base-Backbone interact. energy: -0.116 local terms energy: -163.498099 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -462.553378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.553378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.590065 (E_RNA) where: Base-Base interactions energy: -338.074 where: short stacking energy: -127.022 Base-Backbone interact. energy: 1.296 local terms energy: -129.811746 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -439.854238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.854238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.495291 (E_RNA) where: Base-Base interactions energy: -323.714 where: short stacking energy: -119.906 Base-Backbone interact. energy: -0.710 local terms energy: -116.070715 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -35.588 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: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -443.932852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.932852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.619251 (E_RNA) where: Base-Base interactions energy: -305.656 where: short stacking energy: -118.882 Base-Backbone interact. energy: -1.446 local terms energy: -141.516694 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -423.562507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.562507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.621197 (E_RNA) where: Base-Base interactions energy: -311.288 where: short stacking energy: -115.666 Base-Backbone interact. energy: -0.211 local terms energy: -116.122465 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -548.214239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.214239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.414746 (E_RNA) where: Base-Base interactions energy: -386.191 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.002 local terms energy: -162.220805 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -49.337 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: 470 Temperature: 0.950000 Total energy: -536.208642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.208642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.371808 (E_RNA) where: Base-Base interactions energy: -388.700 where: short stacking energy: -156.706 Base-Backbone interact. energy: 1.372 local terms energy: -151.880577 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.836 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -527.128963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.128963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.364290 (E_RNA) where: Base-Base interactions energy: -375.753 where: short stacking energy: -150.902 Base-Backbone interact. energy: -0.002 local terms energy: -151.609385 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -46.368 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: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -490.283034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.283034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.929061 (E_RNA) where: Base-Base interactions energy: -360.974 where: short stacking energy: -133.216 Base-Backbone interact. energy: 3.134 local terms energy: -133.088866 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -515.685668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.685668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.009970 (E_RNA) where: Base-Base interactions energy: -367.252 where: short stacking energy: -149.460 Base-Backbone interact. energy: -0.165 local terms energy: -149.496720 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -487.467569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.467569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.089220 (E_RNA) where: Base-Base interactions energy: -359.302 where: short stacking energy: -141.710 Base-Backbone interact. energy: -0.168 local terms energy: -129.230458 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -449.775922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.775922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.539959 (E_RNA) where: Base-Base interactions energy: -321.485 where: short stacking energy: -116.020 Base-Backbone interact. energy: -0.313 local terms energy: -128.742409 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -33.865 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: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -445.821595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.821595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.253185 (E_RNA) where: Base-Base interactions energy: -311.491 where: short stacking energy: -109.271 Base-Backbone interact. energy: -0.912 local terms energy: -133.850349 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -32.012 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: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -441.633606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.633606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.276545 (E_RNA) where: Base-Base interactions energy: -317.644 where: short stacking energy: -115.805 Base-Backbone interact. energy: 1.667 local terms energy: -127.300163 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 1.643 (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: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -421.786754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.786754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.582871 (E_RNA) where: Base-Base interactions energy: -314.939 where: short stacking energy: -120.046 Base-Backbone interact. energy: -0.097 local terms energy: -110.293223 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -547.296055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.296055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.565541 (E_RNA) where: Base-Base interactions energy: -386.678 where: short stacking energy: -149.085 Base-Backbone interact. energy: -0.005 local terms energy: -160.881704 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -528.548406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.548406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.743882 (E_RNA) where: Base-Base interactions energy: -378.095 where: short stacking energy: -144.597 Base-Backbone interact. energy: -0.009 local terms energy: -150.639893 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -43.279 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: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -536.911672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.911672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.126184 (E_RNA) where: Base-Base interactions energy: -377.869 where: short stacking energy: -150.027 Base-Backbone interact. energy: -0.040 local terms energy: -159.217529 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -48.331 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: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -543.219573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.219573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.421001 (E_RNA) where: Base-Base interactions energy: -379.858 where: short stacking energy: -150.969 Base-Backbone interact. energy: -0.085 local terms energy: -163.477826 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -476.138541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.138541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.444819 (E_RNA) where: Base-Base interactions energy: -337.530 where: short stacking energy: -123.359 Base-Backbone interact. energy: -2.984 local terms energy: -136.930504 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -465.363885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.363885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.588986 (E_RNA) where: Base-Base interactions energy: -336.322 where: short stacking energy: -129.507 Base-Backbone interact. energy: -0.490 local terms energy: -130.777445 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -492.808848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.808848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.024746 (E_RNA) where: Base-Base interactions energy: -362.211 where: short stacking energy: -138.509 Base-Backbone interact. energy: -0.357 local terms energy: -130.457623 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -456.496602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.496602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.026907 (E_RNA) where: Base-Base interactions energy: -327.267 where: short stacking energy: -118.650 Base-Backbone interact. energy: -0.174 local terms energy: -130.046660 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 0.530 (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: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -450.571966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.571966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.879284 (E_RNA) where: Base-Base interactions energy: -314.534 where: short stacking energy: -120.559 Base-Backbone interact. energy: 1.602 local terms energy: -140.947135 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -448.533068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.533068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.051642 (E_RNA) where: Base-Base interactions energy: -335.473 where: short stacking energy: -127.760 Base-Backbone interact. energy: -0.340 local terms energy: -113.239045 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -40.550 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: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -545.938130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.938130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.366715 (E_RNA) where: Base-Base interactions energy: -385.113 where: short stacking energy: -147.019 Base-Backbone interact. energy: -0.002 local terms energy: -161.252679 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -51.389 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: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -541.319374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.319374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.592326 (E_RNA) where: Base-Base interactions energy: -387.278 where: short stacking energy: -155.216 Base-Backbone interact. energy: -0.001 local terms energy: -155.015810 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -537.550353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.550353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.997473 (E_RNA) where: Base-Base interactions energy: -380.336 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.122 local terms energy: -157.539615 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -538.143170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.143170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.298475 (E_RNA) where: Base-Base interactions energy: -379.815 where: short stacking energy: -149.924 Base-Backbone interact. energy: -0.007 local terms energy: -158.477094 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -470.338972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.338972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.431795 (E_RNA) where: Base-Base interactions energy: -336.680 where: short stacking energy: -126.855 Base-Backbone interact. energy: 0.004 local terms energy: -134.755704 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 1.093 (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: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -483.825718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.825718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.957846 (E_RNA) where: Base-Base interactions energy: -345.308 where: short stacking energy: -122.342 Base-Backbone interact. energy: -0.579 local terms energy: -139.070974 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 1.132 (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: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -468.713237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.713237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.270951 (E_RNA) where: Base-Base interactions energy: -333.849 where: short stacking energy: -120.532 Base-Backbone interact. energy: 4.632 local terms energy: -140.053950 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -35.899 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: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -484.579414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.579414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.376105 (E_RNA) where: Base-Base interactions energy: -339.926 where: short stacking energy: -133.302 Base-Backbone interact. energy: -0.088 local terms energy: -145.362656 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -464.411588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.411588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.833666 (E_RNA) where: Base-Base interactions energy: -329.634 where: short stacking energy: -120.330 Base-Backbone interact. energy: -0.010 local terms energy: -136.401049 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -423.768573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.768573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.632095 (E_RNA) where: Base-Base interactions energy: -304.313 where: short stacking energy: -106.445 Base-Backbone interact. energy: -1.301 local terms energy: -120.018537 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -554.042047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.042047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.147256 (E_RNA) where: Base-Base interactions energy: -388.796 where: short stacking energy: -153.430 Base-Backbone interact. energy: -0.854 local terms energy: -164.496810 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -49.362 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: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -535.405418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.405418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.039730 (E_RNA) where: Base-Base interactions energy: -383.110 where: short stacking energy: -152.581 Base-Backbone interact. energy: -0.018 local terms energy: -152.911502 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -49.018 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: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -531.120112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.120112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.515783 (E_RNA) where: Base-Base interactions energy: -382.292 where: short stacking energy: -152.867 Base-Backbone interact. energy: -0.003 local terms energy: -149.220388 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -44.078 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: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -529.911283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.911283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.450704 (E_RNA) where: Base-Base interactions energy: -374.623 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.006 local terms energy: -155.822057 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -49.567 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: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -471.521737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.521737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.394025 (E_RNA) where: Base-Base interactions energy: -336.323 where: short stacking energy: -130.588 Base-Backbone interact. energy: -0.431 local terms energy: -135.640339 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -35.879 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: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -485.855801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.855801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.313848 (E_RNA) where: Base-Base interactions energy: -358.409 where: short stacking energy: -131.133 Base-Backbone interact. energy: 0.099 local terms energy: -128.002980 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -460.321455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.321455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.116264 (E_RNA) where: Base-Base interactions energy: -333.570 where: short stacking energy: -131.502 Base-Backbone interact. energy: -0.865 local terms energy: -126.681973 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -40.441 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: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -497.224260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.224260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.491334 (E_RNA) where: Base-Base interactions energy: -358.624 where: short stacking energy: -134.680 Base-Backbone interact. energy: -0.124 local terms energy: -139.526761 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.267 (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: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -474.387342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.387342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.672789 (E_RNA) where: Base-Base interactions energy: -342.987 where: short stacking energy: -123.122 Base-Backbone interact. energy: -0.139 local terms energy: -132.266504 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -431.655807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.655807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.276422 (E_RNA) where: Base-Base interactions energy: -306.477 where: short stacking energy: -107.967 Base-Backbone interact. energy: -1.434 local terms energy: -125.365064 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -552.329231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.329231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.466239 (E_RNA) where: Base-Base interactions energy: -385.429 where: short stacking energy: -151.246 Base-Backbone interact. energy: -0.009 local terms energy: -167.028089 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -51.372 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: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -547.185451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.185451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.772409 (E_RNA) where: Base-Base interactions energy: -392.105 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.001 local terms energy: -155.666530 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -46.972 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: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -527.770778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.770778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.977760 (E_RNA) where: Base-Base interactions energy: -375.264 where: short stacking energy: -142.538 Base-Backbone interact. energy: -0.003 local terms energy: -152.710585 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -527.732101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.732101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.891631 (E_RNA) where: Base-Base interactions energy: -370.733 where: short stacking energy: -148.884 Base-Backbone interact. energy: -0.014 local terms energy: -157.145402 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -48.271 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: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -492.495568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.495568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.649791 (E_RNA) where: Base-Base interactions energy: -350.496 where: short stacking energy: -137.659 Base-Backbone interact. energy: -0.651 local terms energy: -142.503151 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -459.820770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.820770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.833009 (E_RNA) where: Base-Base interactions energy: -324.564 where: short stacking energy: -122.379 Base-Backbone interact. energy: 0.656 local terms energy: -137.924942 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -511.858893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.858893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.197339 (E_RNA) where: Base-Base interactions energy: -359.548 where: short stacking energy: -143.846 Base-Backbone interact. energy: -0.006 local terms energy: -152.823232 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -464.120559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.120559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.922108 (E_RNA) where: Base-Base interactions energy: -337.736 where: short stacking energy: -130.290 Base-Backbone interact. energy: 3.126 local terms energy: -130.312754 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -39.257 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: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -431.838483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.838483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.299086 (E_RNA) where: Base-Base interactions energy: -318.122 where: short stacking energy: -113.412 Base-Backbone interact. energy: -1.053 local terms energy: -119.124577 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -474.125618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.125618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.287589 (E_RNA) where: Base-Base interactions energy: -346.470 where: short stacking energy: -131.282 Base-Backbone interact. energy: -0.014 local terms energy: -127.803503 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -40.899 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: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -552.769865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.769865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.947351 (E_RNA) where: Base-Base interactions energy: -388.865 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.041 local terms energy: -164.041492 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -48.785 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: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -548.631728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.631728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.856531 (E_RNA) where: Base-Base interactions energy: -379.944 where: short stacking energy: -150.054 Base-Backbone interact. energy: -0.002 local terms energy: -168.910436 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -51.594 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: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -524.792206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.792206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.019146 (E_RNA) where: Base-Base interactions energy: -367.492 where: short stacking energy: -143.562 Base-Backbone interact. energy: -0.035 local terms energy: -157.491894 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -44.062 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: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -527.822594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.822594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.458440 (E_RNA) where: Base-Base interactions energy: -375.607 where: short stacking energy: -147.724 Base-Backbone interact. energy: -0.002 local terms energy: -152.849949 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -485.725871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.725871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.716390 (E_RNA) where: Base-Base interactions energy: -348.345 where: short stacking energy: -129.245 Base-Backbone interact. energy: 0.490 local terms energy: -138.860984 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -32.907 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: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -513.955041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.955041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.454507 (E_RNA) where: Base-Base interactions energy: -370.663 where: short stacking energy: -146.323 Base-Backbone interact. energy: -0.308 local terms energy: -143.483524 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -464.971667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.971667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.958096 (E_RNA) where: Base-Base interactions energy: -340.104 where: short stacking energy: -126.248 Base-Backbone interact. energy: 2.517 local terms energy: -128.371184 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 0.986 (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: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -432.541753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.541753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.293969 (E_RNA) where: Base-Base interactions energy: -303.510 where: short stacking energy: -107.294 Base-Backbone interact. energy: -0.346 local terms energy: -130.437347 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -447.894790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.894790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.313534 (E_RNA) where: Base-Base interactions energy: -335.642 where: short stacking energy: -122.545 Base-Backbone interact. energy: -0.078 local terms energy: -112.593058 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -33.903 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: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -468.320643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.320643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.077287 (E_RNA) where: Base-Base interactions energy: -337.942 where: short stacking energy: -128.484 Base-Backbone interact. energy: 1.368 local terms energy: -132.502444 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -44.960 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) out arg RESULTS//1/CAV1-853cb806_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -551.683943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.683943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.957173 (E_RNA) where: Base-Base interactions energy: -384.671 where: short stacking energy: -154.532 Base-Backbone interact. energy: -0.003 local terms energy: -167.283030 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -548.480890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.480890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.717951 (E_RNA) where: Base-Base interactions energy: -390.098 where: short stacking energy: -150.186 Base-Backbone interact. energy: -0.008 local terms energy: -158.612735 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -49.043 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: 476 Temperature: 1.000000 Total energy: -539.564628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.564628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.769860 (E_RNA) where: Base-Base interactions energy: -390.128 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.340 local terms energy: -151.070826 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -521.964893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.964893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.449468 (E_RNA) where: Base-Base interactions energy: -376.421 where: short stacking energy: -145.472 Base-Backbone interact. energy: -0.002 local terms energy: -146.026850 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -44.782 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: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -525.159661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.159661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.583375 (E_RNA) where: Base-Base interactions energy: -374.717 where: short stacking energy: -147.247 Base-Backbone interact. energy: -0.082 local terms energy: -150.783822 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -45.349 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: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -485.177224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.177224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.242699 (E_RNA) where: Base-Base interactions energy: -357.990 where: short stacking energy: -139.028 Base-Backbone interact. energy: -0.879 local terms energy: -127.373755 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -462.738346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.738346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.210855 (E_RNA) where: Base-Base interactions energy: -326.730 where: short stacking energy: -121.024 Base-Backbone interact. energy: -2.474 local terms energy: -135.006558 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 1.473 (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: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -454.826597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.826597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.977508 (E_RNA) where: Base-Base interactions energy: -330.465 where: short stacking energy: -116.037 Base-Backbone interact. energy: -0.511 local terms energy: -124.001362 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -33.420 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: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -470.558500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.558500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.120436 (E_RNA) where: Base-Base interactions energy: -329.892 where: short stacking energy: -127.221 Base-Backbone interact. energy: -0.158 local terms energy: -141.070546 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -419.498614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.498614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.708507 (E_RNA) where: Base-Base interactions energy: -303.041 where: short stacking energy: -112.299 Base-Backbone interact. energy: 1.762 local terms energy: -122.429598 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -32.175 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)