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/GSK3B-3515d75c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GSK3B-3515d75c/inputs/seq.fa: 2 curr_seq: _CACUGGUCACGUUUGGAAAUU_ curr_seq: _UUUCCAAACGUGACCAGUGUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUGGUCACGUUUGGAAAUU chainId: B, chainSeq: UUUCCAAACGUGACCAGUGUU 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/GSK3B-3515d75c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GSK3B-3515d75c/inputs/seq.fa: 2 curr_seq: _CACUGGUCACGUUUGGAAAUU_ curr_seq: _UUUCCAAACGUGACCAGUGUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUGGUCACGUUUGGAAAUU chainId: B, chainSeq: UUUCCAAACGUGACCAGUGUU 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/GSK3B-3515d75c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GSK3B-3515d75c/inputs/seq.fa: 2 curr_seq: _CACUGGUCACGUUUGGAAAUU_ curr_seq: _UUUCCAAACGUGACCAGUGUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUGGUCACGUUUGGAAAUU chainId: B, chainSeq: UUUCCAAACGUGACCAGUGUU 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/GSK3B-3515d75c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GSK3B-3515d75c/inputs/seq.fa: 2 curr_seq: _CACUGGUCACGUUUGGAAAUU_ curr_seq: _UUUCCAAACGUGACCAGUGUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUGGUCACGUUUGGAAAUU chainId: B, chainSeq: UUUCCAAACGUGACCAGUGUU 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/GSK3B-3515d75c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GSK3B-3515d75c/inputs/seq.fa: 2 curr_seq: _CACUGGUCACGUUUGGAAAUU_ curr_seq: _UUUCCAAACGUGACCAGUGUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUGGUCACGUUUGGAAAUU chainId: B, chainSeq: UUUCCAAACGUGACCAGUGUU 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/GSK3B-3515d75c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GSK3B-3515d75c/inputs/seq.fa: 2 curr_seq: _CACUGGUCACGUUUGGAAAUU_ curr_seq: _UUUCCAAACGUGACCAGUGUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUGGUCACGUUUGGAAAUU chainId: B, chainSeq: UUUCCAAACGUGACCAGUGUU 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/GSK3B-3515d75c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GSK3B-3515d75c/inputs/seq.fa: 2 curr_seq: _CACUGGUCACGUUUGGAAAUU_ curr_seq: _UUUCCAAACGUGACCAGUGUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUGGUCACGUUUGGAAAUU chainId: B, chainSeq: UUUCCAAACGUGACCAGUGUU 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/GSK3B-3515d75c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GSK3B-3515d75c/inputs/seq.fa: 2 curr_seq: _CACUGGUCACGUUUGGAAAUU_ curr_seq: _UUUCCAAACGUGACCAGUGUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUGGUCACGUUUGGAAAUU chainId: B, chainSeq: UUUCCAAACGUGACCAGUGUU 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/GSK3B-3515d75c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GSK3B-3515d75c/inputs/seq.fa: 2 curr_seq: _CACUGGUCACGUUUGGAAAUU_ curr_seq: _UUUCCAAACGUGACCAGUGUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUGGUCACGUUUGGAAAUU chainId: B, chainSeq: UUUCCAAACGUGACCAGUGUU 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/GSK3B-3515d75c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GSK3B-3515d75c/inputs/seq.fa: 2 curr_seq: _CACUGGUCACGUUUGGAAAUU_ curr_seq: _UUUCCAAACGUGACCAGUGUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CACUGGUCACGUUUGGAAAUU chainId: B, chainSeq: UUUCCAAACGUGACCAGUGUU 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: 645.794205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.794205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.482140 (E_RNA) where: Base-Base interactions energy: -4.029 where: short stacking energy: -4.029 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 747.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.817 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 645.794205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.794205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.482140 (E_RNA) where: Base-Base interactions energy: -4.029 where: short stacking energy: -4.029 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 747.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.817 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 645.794205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.794205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.482140 (E_RNA) where: Base-Base interactions energy: -4.029 where: short stacking energy: -4.029 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 747.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.817 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 645.794205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.794205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.482140 (E_RNA) where: Base-Base interactions energy: -4.029 where: short stacking energy: -4.029 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 747.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.817 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 645.794205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.794205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.482140 (E_RNA) where: Base-Base interactions energy: -4.029 where: short stacking energy: -4.029 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 747.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.817 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 645.794205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.794205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.482140 (E_RNA) where: Base-Base interactions energy: -4.029 where: short stacking energy: -4.029 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 747.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.817 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 645.794205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.794205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.482140 (E_RNA) where: Base-Base interactions energy: -4.029 where: short stacking energy: -4.029 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 747.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.817 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 645.794205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.794205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.482140 (E_RNA) where: Base-Base interactions energy: -4.029 where: short stacking energy: -4.029 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 747.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.817 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 645.794205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.794205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.482140 (E_RNA) where: Base-Base interactions energy: -4.029 where: short stacking energy: -4.029 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 747.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.817 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 645.794205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.794205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.482140 (E_RNA) where: Base-Base interactions energy: -4.029 where: short stacking energy: -4.029 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 747.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.817 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -349.549224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.549224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.234032 (E_RNA) where: Base-Base interactions energy: -254.469 where: short stacking energy: -72.728 Base-Backbone interact. energy: 0.037 local terms energy: -103.182279 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -16.031 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -352.363145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.363145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.247342 (E_RNA) where: Base-Base interactions energy: -252.954 where: short stacking energy: -79.291 Base-Backbone interact. energy: -0.156 local terms energy: -107.212728 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -368.571466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.571466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.379677 (E_RNA) where: Base-Base interactions energy: -265.841 where: short stacking energy: -98.991 Base-Backbone interact. energy: -0.482 local terms energy: -113.290308 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 10.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -310.356827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.356827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.617802 (E_RNA) where: Base-Base interactions energy: -210.860 where: short stacking energy: -68.321 Base-Backbone interact. energy: -0.345 local terms energy: -109.412671 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -12.247 Dist. restrs. and SS energy: 10.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -331.011648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.011648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.702163 (E_RNA) where: Base-Base interactions energy: -227.076 where: short stacking energy: -91.028 Base-Backbone interact. energy: -0.151 local terms energy: -113.850848 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 9.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -333.712630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.712630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.447180 (E_RNA) where: Base-Base interactions energy: -249.948 where: short stacking energy: -85.222 Base-Backbone interact. energy: 0.049 local terms energy: -96.547492 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: 12.735 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -274.437014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.437014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.591181 (E_RNA) where: Base-Base interactions energy: -192.694 where: short stacking energy: -69.272 Base-Backbone interact. energy: -0.065 local terms energy: -97.629468 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -17.851 Dist. restrs. and SS energy: 14.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -278.061347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.061347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.966955 (E_RNA) where: Base-Base interactions energy: -203.418 where: short stacking energy: -72.242 Base-Backbone interact. energy: 0.706 local terms energy: -93.840288 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -9.637 Dist. restrs. and SS energy: 14.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.585 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -256.166539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.166539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.731085 (E_RNA) where: Base-Base interactions energy: -184.769 where: short stacking energy: -75.716 Base-Backbone interact. energy: -0.465 local terms energy: -82.281944 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -15.789 Dist. restrs. and SS energy: 10.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -261.930285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.930285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.891714 (E_RNA) where: Base-Base interactions energy: -198.648 where: short stacking energy: -81.446 Base-Backbone interact. energy: -0.322 local terms energy: -78.158815 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -11.463 Dist. restrs. and SS energy: 11.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.237 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -384.988137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.988137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.495486 (E_RNA) where: Base-Base interactions energy: -270.327 where: short stacking energy: -82.980 Base-Backbone interact. energy: -0.274 local terms energy: -120.095321 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -382.011322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.011322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.508312 (E_RNA) where: Base-Base interactions energy: -273.836 where: short stacking energy: -86.472 Base-Backbone interact. energy: -0.802 local terms energy: -113.870701 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 6.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -350.671638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.671638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.767080 (E_RNA) where: Base-Base interactions energy: -252.203 where: short stacking energy: -81.858 Base-Backbone interact. energy: -0.089 local terms energy: -103.475204 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -369.108851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.108851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.331701 (E_RNA) where: Base-Base interactions energy: -255.440 where: short stacking energy: -92.823 Base-Backbone interact. energy: -0.365 local terms energy: -118.827168 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -326.954726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.954726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.702381 (E_RNA) where: Base-Base interactions energy: -225.713 where: short stacking energy: -77.256 Base-Backbone interact. energy: -0.106 local terms energy: -109.883522 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 8.748 (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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -338.553015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.553015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.382343 (E_RNA) where: Base-Base interactions energy: -243.659 where: short stacking energy: -89.143 Base-Backbone interact. energy: -0.315 local terms energy: -101.408094 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -288.424830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.424830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.007216 (E_RNA) where: Base-Base interactions energy: -207.666 where: short stacking energy: -78.683 Base-Backbone interact. energy: -0.444 local terms energy: -100.339784 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: 19.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -314.186153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.186153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.373277 (E_RNA) where: Base-Base interactions energy: -226.590 where: short stacking energy: -81.311 Base-Backbone interact. energy: 0.111 local terms energy: -93.894610 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -17.758 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -342.232144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.232144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.808640 (E_RNA) where: Base-Base interactions energy: -245.488 where: short stacking energy: -90.079 Base-Backbone interact. energy: 3.254 local terms energy: -106.276006 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 5.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -319.652083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.652083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.425113 (E_RNA) where: Base-Base interactions energy: -228.931 where: short stacking energy: -85.169 Base-Backbone interact. energy: -0.450 local terms energy: -101.043958 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 10.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -393.819537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.819537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.169458 (E_RNA) where: Base-Base interactions energy: -284.669 where: short stacking energy: -103.626 Base-Backbone interact. energy: -1.579 local terms energy: -114.943311 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -20.111 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -387.964984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.964984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.153294 (E_RNA) where: Base-Base interactions energy: -279.062 where: short stacking energy: -86.947 Base-Backbone interact. energy: -0.557 local terms energy: -116.869845 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -377.609445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.609445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.125742 (E_RNA) where: Base-Base interactions energy: -271.098 where: short stacking energy: -96.739 Base-Backbone interact. energy: -0.282 local terms energy: -114.745475 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 8.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -375.087941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.087941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.381198 (E_RNA) where: Base-Base interactions energy: -271.047 where: short stacking energy: -95.008 Base-Backbone interact. energy: -0.039 local terms energy: -109.294735 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: 5.293 (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: 4 Temperature: 1.100000 Total energy: -326.536428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.536428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.350970 (E_RNA) where: Base-Base interactions energy: -229.081 where: short stacking energy: -67.645 Base-Backbone interact. energy: -0.095 local terms energy: -102.174135 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -350.356761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.356761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.109500 (E_RNA) where: Base-Base interactions energy: -262.942 where: short stacking energy: -89.873 Base-Backbone interact. energy: -1.188 local terms energy: -94.978864 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -16.467 Dist. restrs. and SS energy: 8.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -383.048758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.048758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.579691 (E_RNA) where: Base-Base interactions energy: -278.058 where: short stacking energy: -99.967 Base-Backbone interact. energy: 0.366 local terms energy: -107.887500 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -22.170 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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -305.944299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.944299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.375542 (E_RNA) where: Base-Base interactions energy: -199.860 where: short stacking energy: -75.783 Base-Backbone interact. energy: -0.313 local terms energy: -116.203210 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -23.236 Dist. restrs. and SS energy: 10.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -398.875030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.875030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.941036 (E_RNA) where: Base-Base interactions energy: -291.315 where: short stacking energy: -109.775 Base-Backbone interact. energy: 3.203 local terms energy: -115.829551 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -366.225505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.225505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.779417 (E_RNA) where: Base-Base interactions energy: -261.754 where: short stacking energy: -97.822 Base-Backbone interact. energy: -0.109 local terms energy: -113.962274 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -28.397 Dist. restrs. and SS energy: 9.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -408.827541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.827541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.874919 (E_RNA) where: Base-Base interactions energy: -292.587 where: short stacking energy: -108.983 Base-Backbone interact. energy: -0.890 local terms energy: -123.397848 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -23.696 Dist. restrs. and SS energy: 8.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -398.899972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.899972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.456197 (E_RNA) where: Base-Base interactions energy: -290.756 where: short stacking energy: -99.850 Base-Backbone interact. energy: -0.298 local terms energy: -112.401747 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -403.064510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.064510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.954555 (E_RNA) where: Base-Base interactions energy: -291.015 where: short stacking energy: -106.809 Base-Backbone interact. energy: -1.068 local terms energy: -116.872117 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -20.170 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -372.958914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.958914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.998649 (E_RNA) where: Base-Base interactions energy: -263.750 where: short stacking energy: -82.234 Base-Backbone interact. energy: -0.643 local terms energy: -115.605975 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -340.904000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.904000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.982274 (E_RNA) where: Base-Base interactions energy: -241.053 where: short stacking energy: -77.031 Base-Backbone interact. energy: -0.800 local terms energy: -107.129168 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -14.008 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: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -357.064075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.064075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.128663 (E_RNA) where: Base-Base interactions energy: -255.249 where: short stacking energy: -97.136 Base-Backbone interact. energy: -0.437 local terms energy: -112.443069 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -18.988 Dist. restrs. and SS energy: 11.065 (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: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -351.129733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.129733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.775309 (E_RNA) where: Base-Base interactions energy: -251.920 where: short stacking energy: -86.203 Base-Backbone interact. energy: -0.203 local terms energy: -107.652747 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 8.646 (S_DIST_RNA) chem. 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: -397.434655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.434655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.096668 (E_RNA) where: Base-Base interactions energy: -291.208 where: short stacking energy: -101.879 Base-Backbone interact. energy: -0.728 local terms energy: -114.828569 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.668 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -322.401101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.401101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.720971 (E_RNA) where: Base-Base interactions energy: -237.659 where: short stacking energy: -89.084 Base-Backbone interact. energy: -0.389 local terms energy: -94.672962 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -21.669 Dist. restrs. and SS energy: 10.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -372.220734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.220734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.829102 (E_RNA) where: Base-Base interactions energy: -266.629 where: short stacking energy: -101.582 Base-Backbone interact. energy: -0.903 local terms energy: -110.297352 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -28.038 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -452.095862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.095862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.141804 (E_RNA) where: Base-Base interactions energy: -328.519 where: short stacking energy: -126.686 Base-Backbone interact. energy: -1.256 local terms energy: -128.381719 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -411.122000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.122000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.784781 (E_RNA) where: Base-Base interactions energy: -296.557 where: short stacking energy: -98.447 Base-Backbone interact. energy: -0.673 local terms energy: -118.352098 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -418.373098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.373098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.472388 (E_RNA) where: Base-Base interactions energy: -305.013 where: short stacking energy: -98.648 Base-Backbone interact. energy: -1.064 local terms energy: -117.395570 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 5.099 (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: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -404.845427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.845427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.353844 (E_RNA) where: Base-Base interactions energy: -289.556 where: short stacking energy: -94.225 Base-Backbone interact. energy: -0.689 local terms energy: -118.881266 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -337.987507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.987507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.138920 (E_RNA) where: Base-Base interactions energy: -246.358 where: short stacking energy: -80.891 Base-Backbone interact. energy: -0.791 local terms energy: -98.990108 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -18.199 Dist. restrs. and SS energy: 8.151 (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: 8 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -407.266616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.266616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.342085 (E_RNA) where: Base-Base interactions energy: -305.918 where: short stacking energy: -115.509 Base-Backbone interact. energy: 0.155 local terms energy: -116.578613 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 15.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -427.174172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.174172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.364461 (E_RNA) where: Base-Base interactions energy: -305.577 where: short stacking energy: -122.363 Base-Backbone interact. energy: -0.359 local terms energy: -128.429140 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -346.397489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.397489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.324264 (E_RNA) where: Base-Base interactions energy: -255.275 where: short stacking energy: -94.766 Base-Backbone interact. energy: -0.434 local terms energy: -103.614786 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 12.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -389.688118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.688118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.915245 (E_RNA) where: Base-Base interactions energy: -277.307 where: short stacking energy: -113.857 Base-Backbone interact. energy: -0.768 local terms energy: -122.840353 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 11.227 (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: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -358.171380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.171380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.954190 (E_RNA) where: Base-Base interactions energy: -270.079 where: short stacking energy: -100.293 Base-Backbone interact. energy: -0.141 local terms energy: -95.352595 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -462.646206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.646206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.338715 (E_RNA) where: Base-Base interactions energy: -335.690 where: short stacking energy: -125.792 Base-Backbone interact. energy: -1.156 local terms energy: -133.492622 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: 7.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -448.470010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.470010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.232489 (E_RNA) where: Base-Base interactions energy: -327.082 where: short stacking energy: -109.628 Base-Backbone interact. energy: -0.448 local terms energy: -123.702317 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -404.915359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.915359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.672350 (E_RNA) where: Base-Base interactions energy: -290.626 where: short stacking energy: -105.401 Base-Backbone interact. energy: 0.169 local terms energy: -117.215667 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -26.488 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: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -393.487373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.487373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.318726 (E_RNA) where: Base-Base interactions energy: -281.302 where: short stacking energy: -93.431 Base-Backbone interact. energy: -0.706 local terms energy: -117.310506 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -25.922 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: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -362.719892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.719892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.788687 (E_RNA) where: Base-Base interactions energy: -255.521 where: short stacking energy: -90.823 Base-Backbone interact. energy: 0.110 local terms energy: -117.377937 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 10.069 (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: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -409.928113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.928113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.203967 (E_RNA) where: Base-Base interactions energy: -293.796 where: short stacking energy: -106.603 Base-Backbone interact. energy: -1.433 local terms energy: -123.974742 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: 9.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -419.111800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.111800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.131579 (E_RNA) where: Base-Base interactions energy: -302.147 where: short stacking energy: -122.969 Base-Backbone interact. energy: -0.063 local terms energy: -125.921784 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -410.383591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.383591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.926618 (E_RNA) where: Base-Base interactions energy: -294.128 where: short stacking energy: -102.164 Base-Backbone interact. energy: -0.180 local terms energy: -119.618968 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -381.183383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.183383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.122713 (E_RNA) where: Base-Base interactions energy: -278.245 where: short stacking energy: -101.740 Base-Backbone interact. energy: -0.178 local terms energy: -114.353052 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 10.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -428.820411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.820411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.677347 (E_RNA) where: Base-Base interactions energy: -310.792 where: short stacking energy: -122.844 Base-Backbone interact. energy: -0.511 local terms energy: -124.373646 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -470.321793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.321793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.925906 (E_RNA) where: Base-Base interactions energy: -338.711 where: short stacking energy: -124.804 Base-Backbone interact. energy: -0.762 local terms energy: -134.452757 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -464.920876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.920876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.034850 (E_RNA) where: Base-Base interactions energy: -333.689 where: short stacking energy: -135.311 Base-Backbone interact. energy: -1.624 local terms energy: -136.338639 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -449.001583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.001583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.721186 (E_RNA) where: Base-Base interactions energy: -316.135 where: short stacking energy: -119.201 Base-Backbone interact. energy: -0.379 local terms energy: -135.402070 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -402.042541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.042541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.574236 (E_RNA) where: Base-Base interactions energy: -290.196 where: short stacking energy: -95.018 Base-Backbone interact. energy: -0.293 local terms energy: -116.085986 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -27.672 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -488.203604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.203604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.417915 (E_RNA) where: Base-Base interactions energy: -357.694 where: short stacking energy: -138.951 Base-Backbone interact. energy: -0.879 local terms energy: -133.845343 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -399.552346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.552346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.814047 (E_RNA) where: Base-Base interactions energy: -290.966 where: short stacking energy: -102.423 Base-Backbone interact. energy: -0.735 local terms energy: -111.113012 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -467.594587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.594587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.270714 (E_RNA) where: Base-Base interactions energy: -332.385 where: short stacking energy: -132.673 Base-Backbone interact. energy: -0.120 local terms energy: -137.766337 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -36.163 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: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -407.419008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.419008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.091814 (E_RNA) where: Base-Base interactions energy: -287.764 where: short stacking energy: -117.347 Base-Backbone interact. energy: 0.295 local terms energy: -130.622257 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 10.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -429.843664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.843664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.972145 (E_RNA) where: Base-Base interactions energy: -306.334 where: short stacking energy: -117.074 Base-Backbone interact. energy: -0.450 local terms energy: -126.187745 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -376.683970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.683970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.508401 (E_RNA) where: Base-Base interactions energy: -271.852 where: short stacking energy: -102.659 Base-Backbone interact. energy: -0.407 local terms energy: -110.249116 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -25.475 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: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -469.283273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.283273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.742072 (E_RNA) where: Base-Base interactions energy: -329.684 where: short stacking energy: -113.558 Base-Backbone interact. energy: -0.882 local terms energy: -141.176485 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -29.890 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: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -456.378281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.378281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.906322 (E_RNA) where: Base-Base interactions energy: -319.070 where: short stacking energy: -125.996 Base-Backbone interact. energy: -0.716 local terms energy: -140.120382 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -457.006977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.006977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.466193 (E_RNA) where: Base-Base interactions energy: -333.581 where: short stacking energy: -129.470 Base-Backbone interact. energy: -1.387 local terms energy: -129.354124 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -498.798832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.798832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.985660 (E_RNA) where: Base-Base interactions energy: -357.334 where: short stacking energy: -143.189 Base-Backbone interact. energy: -0.545 local terms energy: -144.106823 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -414.286220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.286220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.901368 (E_RNA) where: Base-Base interactions energy: -303.104 where: short stacking energy: -104.810 Base-Backbone interact. energy: -0.302 local terms energy: -115.603823 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -25.489 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -459.006821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.006821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.104470 (E_RNA) where: Base-Base interactions energy: -329.504 where: short stacking energy: -132.679 Base-Backbone interact. energy: 2.170 local terms energy: -135.770028 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -408.386834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.386834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.102620 (E_RNA) where: Base-Base interactions energy: -306.217 where: short stacking energy: -96.478 Base-Backbone interact. energy: 0.935 local terms energy: -106.820093 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -461.277909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.277909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.889712 (E_RNA) where: Base-Base interactions energy: -332.097 where: short stacking energy: -124.258 Base-Backbone interact. energy: -0.265 local terms energy: -129.526815 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -391.249459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.249459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.992007 (E_RNA) where: Base-Base interactions energy: -278.076 where: short stacking energy: -110.377 Base-Backbone interact. energy: -2.040 local terms energy: -117.294782 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -30.789 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -370.215377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.215377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.368813 (E_RNA) where: Base-Base interactions energy: -271.273 where: short stacking energy: -96.889 Base-Backbone interact. energy: -0.608 local terms energy: -105.487914 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -479.456480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.456480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.097369 (E_RNA) where: Base-Base interactions energy: -351.580 where: short stacking energy: -125.535 Base-Backbone interact. energy: -0.354 local terms energy: -130.163114 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -465.001012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.001012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.806433 (E_RNA) where: Base-Base interactions energy: -331.266 where: short stacking energy: -126.022 Base-Backbone interact. energy: -0.159 local terms energy: -139.361288 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -508.426454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.426454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.476159 (E_RNA) where: Base-Base interactions energy: -374.850 where: short stacking energy: -139.034 Base-Backbone interact. energy: -0.601 local terms energy: -134.026066 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -40.869 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: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -438.164102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.164102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.448260 (E_RNA) where: Base-Base interactions energy: -314.029 where: short stacking energy: -118.943 Base-Backbone interact. energy: -0.785 local terms energy: -132.634014 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -30.104 Dist. restrs. and SS energy: 9.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -485.979619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.979619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.905939 (E_RNA) where: Base-Base interactions energy: -344.464 where: short stacking energy: -128.639 Base-Backbone interact. energy: -0.233 local terms energy: -143.209000 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -35.711 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: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -406.253802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.253802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.306069 (E_RNA) where: Base-Base interactions energy: -304.536 where: short stacking energy: -106.280 Base-Backbone interact. energy: 0.512 local terms energy: -107.610689 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -490.613343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.613343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.771191 (E_RNA) where: Base-Base interactions energy: -359.502 where: short stacking energy: -131.188 Base-Backbone interact. energy: 0.691 local terms energy: -131.960936 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -413.328920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.328920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.052762 (E_RNA) where: Base-Base interactions energy: -296.544 where: short stacking energy: -100.523 Base-Backbone interact. energy: -0.060 local terms energy: -123.569056 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -406.702486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.702486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.629293 (E_RNA) where: Base-Base interactions energy: -304.849 where: short stacking energy: -111.193 Base-Backbone interact. energy: -0.234 local terms energy: -110.546526 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 8.927 (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: 10 Temperature: 1.350000 Total energy: -364.368956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.368956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.235873 (E_RNA) where: Base-Base interactions energy: -268.854 where: short stacking energy: -106.203 Base-Backbone interact. energy: -0.460 local terms energy: -105.921497 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 10.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -495.608928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.608928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.145800 (E_RNA) where: Base-Base interactions energy: -362.610 where: short stacking energy: -123.355 Base-Backbone interact. energy: -1.467 local terms energy: -134.068813 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -525.469662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.469662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.870163 (E_RNA) where: Base-Base interactions energy: -375.557 where: short stacking energy: -137.815 Base-Backbone interact. energy: 2.034 local terms energy: -152.347545 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -475.127888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.127888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.633519 (E_RNA) where: Base-Base interactions energy: -335.583 where: short stacking energy: -127.410 Base-Backbone interact. energy: -0.038 local terms energy: -143.012389 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 3.506 (S_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: 11 Temperature: 1.050000 Total energy: -465.217258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.217258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.489166 (E_RNA) where: Base-Base interactions energy: -338.921 where: short stacking energy: -125.536 Base-Backbone interact. energy: 3.385 local terms energy: -129.953224 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -33.469 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: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -408.488079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.488079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.861976 (E_RNA) where: Base-Base interactions energy: -287.580 where: short stacking energy: -109.709 Base-Backbone interact. energy: 0.639 local terms energy: -129.921094 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 8.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -496.869450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.869450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.276527 (E_RNA) where: Base-Base interactions energy: -359.168 where: short stacking energy: -130.369 Base-Backbone interact. energy: 1.565 local terms energy: -139.673341 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -37.997 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: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -413.954553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.954553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.630157 (E_RNA) where: Base-Base interactions energy: -305.221 where: short stacking energy: -93.889 Base-Backbone interact. energy: -0.091 local terms energy: -116.107029 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -30.084 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.789 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -426.425749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.425749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.940892 (E_RNA) where: Base-Base interactions energy: -308.572 where: short stacking energy: -113.724 Base-Backbone interact. energy: 2.099 local terms energy: -126.468142 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 6.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -420.200745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.200745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.338292 (E_RNA) where: Base-Base interactions energy: -310.308 where: short stacking energy: -105.318 Base-Backbone interact. energy: 2.551 local terms energy: -116.580752 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 4.138 (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: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -373.087035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.087035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.477468 (E_RNA) where: Base-Base interactions energy: -279.458 where: short stacking energy: -108.952 Base-Backbone interact. energy: -0.589 local terms energy: -103.431067 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 10.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -502.687919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.687919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.575460 (E_RNA) where: Base-Base interactions energy: -367.557 where: short stacking energy: -135.620 Base-Backbone interact. energy: -0.681 local terms energy: -137.336905 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 2.888 (S_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: 12 Temperature: 0.950000 Total energy: -535.634304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.634304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.811496 (E_RNA) where: Base-Base interactions energy: -388.300 where: short stacking energy: -153.314 Base-Backbone interact. energy: 2.191 local terms energy: -149.702192 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -486.902555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.902555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.469215 (E_RNA) where: Base-Base interactions energy: -349.477 where: short stacking energy: -128.303 Base-Backbone interact. energy: -0.587 local terms energy: -139.405481 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -450.217451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.217451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.870471 (E_RNA) where: Base-Base interactions energy: -323.724 where: short stacking energy: -126.154 Base-Backbone interact. energy: -0.136 local terms energy: -133.010685 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -507.524164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.524164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.924073 (E_RNA) where: Base-Base interactions energy: -373.546 where: short stacking energy: -140.598 Base-Backbone interact. energy: -0.704 local terms energy: -133.673450 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -428.326325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.326325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.614534 (E_RNA) where: Base-Base interactions energy: -314.639 where: short stacking energy: -114.283 Base-Backbone interact. energy: -0.404 local terms energy: -117.572326 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -412.982504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.982504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.299001 (E_RNA) where: Base-Base interactions energy: -310.185 where: short stacking energy: -123.100 Base-Backbone interact. energy: -0.229 local terms energy: -107.885336 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -407.220571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.220571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.179119 (E_RNA) where: Base-Base interactions energy: -296.867 where: short stacking energy: -110.848 Base-Backbone interact. energy: -1.239 local terms energy: -116.073734 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -388.571452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.571452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.439079 (E_RNA) where: Base-Base interactions energy: -282.116 where: short stacking energy: -116.559 Base-Backbone interact. energy: -0.619 local terms energy: -117.703726 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -31.325 Dist. restrs. and SS energy: 11.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -390.351531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.351531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.068939 (E_RNA) where: Base-Base interactions energy: -289.529 where: short stacking energy: -96.187 Base-Backbone interact. energy: -0.080 local terms energy: -109.464460 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 8.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -510.079088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.079088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.443980 (E_RNA) where: Base-Base interactions energy: -364.671 where: short stacking energy: -129.906 Base-Backbone interact. energy: 1.714 local terms energy: -150.486694 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -33.805 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: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -531.459908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.459908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.522601 (E_RNA) where: Base-Base interactions energy: -382.633 where: short stacking energy: -151.420 Base-Backbone interact. energy: 2.154 local terms energy: -152.043935 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 1.063 (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: 13 Temperature: 1.000000 Total energy: -486.954211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.954211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.969544 (E_RNA) where: Base-Base interactions energy: -356.967 where: short stacking energy: -138.438 Base-Backbone interact. energy: -0.036 local terms energy: -136.965946 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -515.432276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.432276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.825566 (E_RNA) where: Base-Base interactions energy: -379.281 where: short stacking energy: -147.182 Base-Backbone interact. energy: -0.141 local terms energy: -136.403520 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -462.876262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.876262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.253681 (E_RNA) where: Base-Base interactions energy: -337.220 where: short stacking energy: -128.497 Base-Backbone interact. energy: -0.736 local terms energy: -128.298337 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -38.244 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: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -443.286342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.286342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.450555 (E_RNA) where: Base-Base interactions energy: -326.878 where: short stacking energy: -121.278 Base-Backbone interact. energy: -0.048 local terms energy: -119.525006 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -415.360793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.360793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.675170 (E_RNA) where: Base-Base interactions energy: -308.817 where: short stacking energy: -110.409 Base-Backbone interact. energy: -0.048 local terms energy: -110.056762 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -429.064891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.064891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.201396 (E_RNA) where: Base-Base interactions energy: -312.288 where: short stacking energy: -119.848 Base-Backbone interact. energy: -0.681 local terms energy: -123.232312 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -411.037549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.037549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.148862 (E_RNA) where: Base-Base interactions energy: -296.637 where: short stacking energy: -103.299 Base-Backbone interact. energy: -0.223 local terms energy: -119.289015 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -421.992745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.992745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.023240 (E_RNA) where: Base-Base interactions energy: -308.803 where: short stacking energy: -122.019 Base-Backbone interact. energy: -0.357 local terms energy: -115.863227 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -537.055903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.055903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.471298 (E_RNA) where: Base-Base interactions energy: -383.556 where: short stacking energy: -153.641 Base-Backbone interact. energy: -0.284 local terms energy: -156.631837 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -482.017371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.017371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.966220 (E_RNA) where: Base-Base interactions energy: -339.545 where: short stacking energy: -117.881 Base-Backbone interact. energy: -0.519 local terms energy: -145.902515 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -521.309070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.309070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.608591 (E_RNA) where: Base-Base interactions energy: -380.308 where: short stacking energy: -144.867 Base-Backbone interact. energy: 1.653 local terms energy: -142.953944 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -39.465 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: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -472.674504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.674504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.775576 (E_RNA) where: Base-Base interactions energy: -358.749 where: short stacking energy: -139.249 Base-Backbone interact. energy: -0.161 local terms energy: -117.865680 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 4.101 (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: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -453.817141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.817141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.713545 (E_RNA) where: Base-Base interactions energy: -331.150 where: short stacking energy: -124.426 Base-Backbone interact. energy: -0.985 local terms energy: -124.578114 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -442.588902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.588902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.248012 (E_RNA) where: Base-Base interactions energy: -306.408 where: short stacking energy: -115.563 Base-Backbone interact. energy: -0.091 local terms energy: -138.749416 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -418.040744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.040744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.230394 (E_RNA) where: Base-Base interactions energy: -295.652 where: short stacking energy: -111.138 Base-Backbone interact. energy: -0.986 local terms energy: -130.392449 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 8.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -417.985557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.985557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.227865 (E_RNA) where: Base-Base interactions energy: -309.219 where: short stacking energy: -111.223 Base-Backbone interact. energy: 0.717 local terms energy: -112.725596 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 3.242 (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: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -456.726277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.726277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.194117 (E_RNA) where: Base-Base interactions energy: -326.595 where: short stacking energy: -130.007 Base-Backbone interact. energy: -0.261 local terms energy: -135.337825 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -431.228327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.228327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.461501 (E_RNA) where: Base-Base interactions energy: -325.734 where: short stacking energy: -115.061 Base-Backbone interact. energy: -0.118 local terms energy: -110.609540 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -29.502 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -534.643261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.643261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.470718 (E_RNA) where: Base-Base interactions energy: -385.492 where: short stacking energy: -152.773 Base-Backbone interact. energy: -0.456 local terms energy: -151.522397 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 2.827 (S_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: 15 Temperature: 0.950000 Total energy: -547.249402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.249402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.357424 (E_RNA) where: Base-Base interactions energy: -391.231 where: short stacking energy: -148.483 Base-Backbone interact. energy: -0.660 local terms energy: -155.466153 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -43.161 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: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -460.257710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.257710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.603959 (E_RNA) where: Base-Base interactions energy: -327.415 where: short stacking energy: -112.878 Base-Backbone interact. energy: -0.902 local terms energy: -133.287001 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -469.293660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.293660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.402862 (E_RNA) where: Base-Base interactions energy: -341.167 where: short stacking energy: -122.118 Base-Backbone interact. energy: 0.245 local terms energy: -129.480785 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -31.996 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: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -473.029169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.029169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.087597 (E_RNA) where: Base-Base interactions energy: -348.449 where: short stacking energy: -126.626 Base-Backbone interact. energy: 0.762 local terms energy: -131.400050 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -460.179188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.179188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.830978 (E_RNA) where: Base-Base interactions energy: -334.233 where: short stacking energy: -129.334 Base-Backbone interact. energy: 0.918 local terms energy: -130.515964 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -427.522567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.522567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.382475 (E_RNA) where: Base-Base interactions energy: -314.169 where: short stacking energy: -126.315 Base-Backbone interact. energy: -0.167 local terms energy: -117.046152 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -474.326484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.326484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.730834 (E_RNA) where: Base-Base interactions energy: -346.766 where: short stacking energy: -124.202 Base-Backbone interact. energy: -0.096 local terms energy: -128.868477 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -413.804063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.804063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.818250 (E_RNA) where: Base-Base interactions energy: -296.864 where: short stacking energy: -115.453 Base-Backbone interact. energy: -0.285 local terms energy: -120.668979 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -30.253 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -418.110406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.110406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.411342 (E_RNA) where: Base-Base interactions energy: -307.574 where: short stacking energy: -110.527 Base-Backbone interact. energy: -0.552 local terms energy: -112.285784 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -26.925 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -549.222362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.222362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.550610 (E_RNA) where: Base-Base interactions energy: -394.029 where: short stacking energy: -149.382 Base-Backbone interact. energy: -0.617 local terms energy: -154.904701 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -526.851584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.851584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.458919 (E_RNA) where: Base-Base interactions energy: -376.298 where: short stacking energy: -142.095 Base-Backbone interact. energy: 0.089 local terms energy: -153.250406 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -481.302282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.302282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.066014 (E_RNA) where: Base-Base interactions energy: -342.536 where: short stacking energy: -130.113 Base-Backbone interact. energy: -0.276 local terms energy: -140.253916 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -462.140087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.140087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.172503 (E_RNA) where: Base-Base interactions energy: -344.900 where: short stacking energy: -116.078 Base-Backbone interact. energy: 2.325 local terms energy: -123.597522 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -465.751110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.751110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.969732 (E_RNA) where: Base-Base interactions energy: -345.710 where: short stacking energy: -132.643 Base-Backbone interact. energy: -0.125 local terms energy: -126.135432 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -35.296 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: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -470.972571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.972571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.888900 (E_RNA) where: Base-Base interactions energy: -335.322 where: short stacking energy: -132.054 Base-Backbone interact. energy: -0.494 local terms energy: -140.073517 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -487.836644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.836644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.291082 (E_RNA) where: Base-Base interactions energy: -356.970 where: short stacking energy: -133.546 Base-Backbone interact. energy: -0.068 local terms energy: -133.252700 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -405.086581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.086581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.598882 (E_RNA) where: Base-Base interactions energy: -293.084 where: short stacking energy: -123.628 Base-Backbone interact. energy: 1.636 local terms energy: -129.021502 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 14.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -399.089777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.089777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.969115 (E_RNA) where: Base-Base interactions energy: -288.659 where: short stacking energy: -107.031 Base-Backbone interact. energy: -0.246 local terms energy: -117.063659 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -6.532 tors. eta vs tors. theta energy: -33.000 Dist. restrs. and SS energy: 6.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -395.748391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.748391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.001457 (E_RNA) where: Base-Base interactions energy: -289.523 where: short stacking energy: -107.882 Base-Backbone interact. energy: 2.740 local terms energy: -116.217760 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 7.253 (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: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -545.795824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.795824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.960511 (E_RNA) where: Base-Base interactions energy: -389.974 where: short stacking energy: -151.351 Base-Backbone interact. energy: -0.435 local terms energy: -155.551427 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -534.967505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.967505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.366563 (E_RNA) where: Base-Base interactions energy: -384.785 where: short stacking energy: -146.821 Base-Backbone interact. energy: -1.357 local terms energy: -149.431171 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -490.249328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.249328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.513625 (E_RNA) where: Base-Base interactions energy: -353.684 where: short stacking energy: -135.098 Base-Backbone interact. energy: 1.296 local terms energy: -143.126139 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -470.769755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.769755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.089710 (E_RNA) where: Base-Base interactions energy: -334.599 where: short stacking energy: -133.334 Base-Backbone interact. energy: -0.079 local terms energy: -141.412169 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -456.477919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.477919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.112081 (E_RNA) where: Base-Base interactions energy: -337.553 where: short stacking energy: -124.162 Base-Backbone interact. energy: -0.688 local terms energy: -121.870600 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -482.414198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.414198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.030008 (E_RNA) where: Base-Base interactions energy: -360.444 where: short stacking energy: -127.790 Base-Backbone interact. energy: -0.037 local terms energy: -124.548928 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -453.239165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.239165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.209280 (E_RNA) where: Base-Base interactions energy: -332.543 where: short stacking energy: -128.916 Base-Backbone interact. energy: -0.299 local terms energy: -125.366781 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -431.557164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.557164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.729291 (E_RNA) where: Base-Base interactions energy: -315.426 where: short stacking energy: -116.790 Base-Backbone interact. energy: -0.514 local terms energy: -121.789009 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -34.671 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: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -387.110348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.110348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.851895 (E_RNA) where: Base-Base interactions energy: -295.467 where: short stacking energy: -102.172 Base-Backbone interact. energy: -0.150 local terms energy: -97.234267 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -24.494 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: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -401.020115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.020115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.578418 (E_RNA) where: Base-Base interactions energy: -297.657 where: short stacking energy: -102.400 Base-Backbone interact. energy: -0.136 local terms energy: -111.208937 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -551.613798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.613798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.019329 (E_RNA) where: Base-Base interactions energy: -395.463 where: short stacking energy: -155.270 Base-Backbone interact. energy: -0.496 local terms energy: -156.060022 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -45.450 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: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -552.129011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.129011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.444766 (E_RNA) where: Base-Base interactions energy: -397.191 where: short stacking energy: -154.769 Base-Backbone interact. energy: -1.139 local terms energy: -154.114751 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -43.633 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: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -475.308553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.308553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.014703 (E_RNA) where: Base-Base interactions energy: -335.608 where: short stacking energy: -126.029 Base-Backbone interact. energy: 0.538 local terms energy: -142.944582 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 2.706 (S_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: -471.954082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.954082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.278561 (E_RNA) where: Base-Base interactions energy: -343.804 where: short stacking energy: -128.176 Base-Backbone interact. energy: 1.261 local terms energy: -133.735884 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -509.062765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.062765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.214970 (E_RNA) where: Base-Base interactions energy: -369.543 where: short stacking energy: -140.281 Base-Backbone interact. energy: -0.003 local terms energy: -141.668506 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -450.456974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.456974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.834863 (E_RNA) where: Base-Base interactions energy: -329.404 where: short stacking energy: -124.490 Base-Backbone interact. energy: -0.463 local terms energy: -125.968114 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -426.099493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.099493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.124779 (E_RNA) where: Base-Base interactions energy: -321.423 where: short stacking energy: -125.684 Base-Backbone interact. energy: -0.456 local terms energy: -107.245563 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -10.900 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -445.423697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.423697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.621958 (E_RNA) where: Base-Base interactions energy: -328.319 where: short stacking energy: -127.548 Base-Backbone interact. energy: -0.392 local terms energy: -120.911588 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -415.361599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.361599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.563689 (E_RNA) where: Base-Base interactions energy: -312.459 where: short stacking energy: -116.626 Base-Backbone interact. energy: -0.016 local terms energy: -107.088559 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -383.056049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.056049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.249087 (E_RNA) where: Base-Base interactions energy: -291.592 where: short stacking energy: -107.957 Base-Backbone interact. energy: 2.758 local terms energy: -101.906930 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -553.631230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.631230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.905233 (E_RNA) where: Base-Base interactions energy: -393.117 where: short stacking energy: -153.239 Base-Backbone interact. energy: -1.128 local terms energy: -159.660656 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -546.461857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.461857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.695589 (E_RNA) where: Base-Base interactions energy: -396.021 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.654 local terms energy: -150.020435 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -492.095168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.095168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.041491 (E_RNA) where: Base-Base interactions energy: -342.278 where: short stacking energy: -139.869 Base-Backbone interact. energy: -1.291 local terms energy: -152.471909 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -537.174894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.174894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.454760 (E_RNA) where: Base-Base interactions energy: -388.466 where: short stacking energy: -143.562 Base-Backbone interact. energy: -0.042 local terms energy: -150.001780 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -459.471906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.471906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.504977 (E_RNA) where: Base-Base interactions energy: -331.249 where: short stacking energy: -119.980 Base-Backbone interact. energy: 1.143 local terms energy: -137.399123 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -30.540 Dist. restrs. and SS energy: 8.033 (S_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: 19 Temperature: 1.150000 Total energy: -451.954840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.954840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.264730 (E_RNA) where: Base-Base interactions energy: -336.251 where: short stacking energy: -119.008 Base-Backbone interact. energy: -0.038 local terms energy: -116.975411 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -32.672 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: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -446.353631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.353631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.417711 (E_RNA) where: Base-Base interactions energy: -325.639 where: short stacking energy: -115.007 Base-Backbone interact. energy: 0.224 local terms energy: -124.002777 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -29.544 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: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -447.647129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.647129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.964588 (E_RNA) where: Base-Base interactions energy: -331.150 where: short stacking energy: -115.078 Base-Backbone interact. energy: 0.391 local terms energy: -120.821415 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -481.013551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.013551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.972665 (E_RNA) where: Base-Base interactions energy: -344.384 where: short stacking energy: -141.366 Base-Backbone interact. energy: -0.057 local terms energy: -137.532396 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -385.812170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.812170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.618981 (E_RNA) where: Base-Base interactions energy: -284.500 where: short stacking energy: -118.772 Base-Backbone interact. energy: 0.421 local terms energy: -108.540831 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -30.955 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -540.811076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.811076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.888933 (E_RNA) where: Base-Base interactions energy: -390.775 where: short stacking energy: -149.317 Base-Backbone interact. energy: -0.372 local terms energy: -149.742102 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -546.829923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.829923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.291001 (E_RNA) where: Base-Base interactions energy: -388.632 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.125 local terms energy: -158.533980 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -45.804 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: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -527.993403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.993403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.121240 (E_RNA) where: Base-Base interactions energy: -377.367 where: short stacking energy: -152.269 Base-Backbone interact. energy: -0.029 local terms energy: -151.725207 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -483.364606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.364606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.555864 (E_RNA) where: Base-Base interactions energy: -346.489 where: short stacking energy: -137.995 Base-Backbone interact. energy: -0.650 local terms energy: -140.417278 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 4.191 (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: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -474.063211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.063211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.674913 (E_RNA) where: Base-Base interactions energy: -354.006 where: short stacking energy: -123.575 Base-Backbone interact. energy: -0.433 local terms energy: -126.235955 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -459.795578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.795578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.901995 (E_RNA) where: Base-Base interactions energy: -341.718 where: short stacking energy: -135.132 Base-Backbone interact. energy: 1.714 local terms energy: -121.898125 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -36.086 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: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -467.774927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.774927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.560793 (E_RNA) where: Base-Base interactions energy: -342.052 where: short stacking energy: -130.161 Base-Backbone interact. energy: -0.113 local terms energy: -130.395842 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -411.756125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.756125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.321202 (E_RNA) where: Base-Base interactions energy: -286.188 where: short stacking energy: -100.733 Base-Backbone interact. energy: -0.975 local terms energy: -131.157953 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -488.808843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.808843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.461636 (E_RNA) where: Base-Base interactions energy: -352.883 where: short stacking energy: -140.415 Base-Backbone interact. energy: -0.140 local terms energy: -136.438640 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -357.451830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.451830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.755312 (E_RNA) where: Base-Base interactions energy: -258.363 where: short stacking energy: -93.924 Base-Backbone interact. energy: -0.415 local terms energy: -109.977939 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 11.303 (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: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -551.786456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.786456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.136946 (E_RNA) where: Base-Base interactions energy: -396.834 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.616 local terms energy: -154.828977 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -544.620930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.620930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.009319 (E_RNA) where: Base-Base interactions energy: -391.596 where: short stacking energy: -152.814 Base-Backbone interact. energy: 0.242 local terms energy: -153.655157 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -41.697 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: 21 Temperature: 1.000000 Total energy: -534.116939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.116939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.320965 (E_RNA) where: Base-Base interactions energy: -381.623 where: short stacking energy: -151.688 Base-Backbone interact. energy: -0.136 local terms energy: -152.562231 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -43.680 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: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -480.802418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.802418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.403361 (E_RNA) where: Base-Base interactions energy: -359.799 where: short stacking energy: -136.845 Base-Backbone interact. energy: 1.176 local terms energy: -125.780416 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -466.900167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.900167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.052516 (E_RNA) where: Base-Base interactions energy: -334.567 where: short stacking energy: -127.134 Base-Backbone interact. energy: -0.023 local terms energy: -134.462804 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 2.152 (S_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: 21 Temperature: 1.150000 Total energy: -481.627647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.627647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.899065 (E_RNA) where: Base-Base interactions energy: -345.879 where: short stacking energy: -136.324 Base-Backbone interact. energy: -0.036 local terms energy: -137.983730 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -454.865316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.865316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.227281 (E_RNA) where: Base-Base interactions energy: -331.261 where: short stacking energy: -118.059 Base-Backbone interact. energy: -0.465 local terms energy: -124.501368 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -31.054 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -509.150926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.150926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.856159 (E_RNA) where: Base-Base interactions energy: -376.509 where: short stacking energy: -140.747 Base-Backbone interact. energy: -0.013 local terms energy: -133.618206 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -401.889064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.889064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.766340 (E_RNA) where: Base-Base interactions energy: -296.359 where: short stacking energy: -100.200 Base-Backbone interact. energy: -1.195 local terms energy: -108.212538 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -12.212 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -372.868217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.868217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.388100 (E_RNA) where: Base-Base interactions energy: -277.368 where: short stacking energy: -109.070 Base-Backbone interact. energy: 1.383 local terms energy: -106.403870 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 9.520 (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: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -556.685658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.685658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.139544 (E_RNA) where: Base-Base interactions energy: -396.301 where: short stacking energy: -147.715 Base-Backbone interact. energy: 1.144 local terms energy: -161.982341 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -545.237566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.237566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.460300 (E_RNA) where: Base-Base interactions energy: -385.695 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.357 local terms energy: -159.408809 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -45.912 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: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -535.696239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.696239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.021393 (E_RNA) where: Base-Base interactions energy: -379.451 where: short stacking energy: -147.193 Base-Backbone interact. energy: -0.201 local terms energy: -156.369159 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -41.604 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: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -502.395191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.395191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.444682 (E_RNA) where: Base-Base interactions energy: -369.262 where: short stacking energy: -137.648 Base-Backbone interact. energy: -0.198 local terms energy: -135.985122 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -40.260 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: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -472.023922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.023922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.769630 (E_RNA) where: Base-Base interactions energy: -340.673 where: short stacking energy: -136.100 Base-Backbone interact. energy: 0.404 local terms energy: -136.500962 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -481.830057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.830057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.598495 (E_RNA) where: Base-Base interactions energy: -365.239 where: short stacking energy: -129.720 Base-Backbone interact. energy: -0.043 local terms energy: -118.316287 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -515.215645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.215645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.567738 (E_RNA) where: Base-Base interactions energy: -378.013 where: short stacking energy: -144.309 Base-Backbone interact. energy: 1.041 local terms energy: -138.595088 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -438.586822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.586822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.440081 (E_RNA) where: Base-Base interactions energy: -321.438 where: short stacking energy: -115.929 Base-Backbone interact. energy: -0.192 local terms energy: -119.810439 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -29.338 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: 22 Temperature: 1.300000 Total energy: -409.972972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.972972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.075290 (E_RNA) where: Base-Base interactions energy: -292.035 where: short stacking energy: -108.241 Base-Backbone interact. energy: 0.135 local terms energy: -125.175448 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -33.649 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: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -395.630206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.630206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.407442 (E_RNA) where: Base-Base interactions energy: -279.562 where: short stacking energy: -103.270 Base-Backbone interact. energy: -0.126 local terms energy: -121.719275 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -30.810 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -557.237771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.237771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.946083 (E_RNA) where: Base-Base interactions energy: -393.411 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.139 local terms energy: -164.396887 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -45.804 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: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -542.996343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.996343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.407331 (E_RNA) where: Base-Base interactions energy: -395.265 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.408 local terms energy: -147.734357 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -540.862242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.862242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.079502 (E_RNA) where: Base-Base interactions energy: -388.875 where: short stacking energy: -150.952 Base-Backbone interact. energy: -1.555 local terms energy: -150.649435 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -40.687 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: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -495.719403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.719403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.320087 (E_RNA) where: Base-Base interactions energy: -364.885 where: short stacking energy: -136.345 Base-Backbone interact. energy: -0.133 local terms energy: -134.303902 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -486.515273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.515273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.339403 (E_RNA) where: Base-Base interactions energy: -347.465 where: short stacking energy: -135.082 Base-Backbone interact. energy: 1.063 local terms energy: -142.937275 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -36.147 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: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -514.887394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.887394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.410321 (E_RNA) where: Base-Base interactions energy: -373.731 where: short stacking energy: -144.935 Base-Backbone interact. energy: -0.603 local terms energy: -141.075848 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -487.597787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.597787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.876304 (E_RNA) where: Base-Base interactions energy: -357.180 where: short stacking energy: -137.578 Base-Backbone interact. energy: -0.002 local terms energy: -132.694074 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -460.263188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.263188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.706366 (E_RNA) where: Base-Base interactions energy: -327.873 where: short stacking energy: -125.403 Base-Backbone interact. energy: -0.302 local terms energy: -132.531345 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -35.126 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: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -398.737077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.737077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.041302 (E_RNA) where: Base-Base interactions energy: -292.358 where: short stacking energy: -102.464 Base-Backbone interact. energy: -1.427 local terms energy: -108.256666 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -24.384 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -394.652041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.652041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.818836 (E_RNA) where: Base-Base interactions energy: -283.409 where: short stacking energy: -114.774 Base-Backbone interact. energy: 1.105 local terms energy: -117.515112 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -564.776958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.776958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.141749 (E_RNA) where: Base-Base interactions energy: -401.403 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.039 local terms energy: -163.699336 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -44.567 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: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -539.562461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.562461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.620246 (E_RNA) where: Base-Base interactions energy: -381.316 where: short stacking energy: -144.476 Base-Backbone interact. energy: -0.264 local terms energy: -158.040933 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -542.967087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.967087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.523625 (E_RNA) where: Base-Base interactions energy: -389.238 where: short stacking energy: -149.800 Base-Backbone interact. energy: -0.869 local terms energy: -153.416165 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -43.001 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: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -484.117130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.117130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.814421 (E_RNA) where: Base-Base interactions energy: -357.452 where: short stacking energy: -144.916 Base-Backbone interact. energy: -0.197 local terms energy: -130.164749 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -38.498 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: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -544.618223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.618223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.923936 (E_RNA) where: Base-Base interactions energy: -390.578 where: short stacking energy: -154.850 Base-Backbone interact. energy: -0.001 local terms energy: -154.344837 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -44.286 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: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -468.668560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.668560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.497267 (E_RNA) where: Base-Base interactions energy: -335.434 where: short stacking energy: -125.008 Base-Backbone interact. energy: 0.281 local terms energy: -135.343897 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -35.194 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: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -476.928126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.928126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.946579 (E_RNA) where: Base-Base interactions energy: -343.072 where: short stacking energy: -128.360 Base-Backbone interact. energy: -0.492 local terms energy: -136.471719 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -453.263730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.263730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.433539 (E_RNA) where: Base-Base interactions energy: -327.136 where: short stacking energy: -127.412 Base-Backbone interact. energy: 0.364 local terms energy: -128.661634 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -414.028418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.028418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.107564 (E_RNA) where: Base-Base interactions energy: -298.036 where: short stacking energy: -117.634 Base-Backbone interact. energy: -0.288 local terms energy: -121.783367 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -32.534 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: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -394.430871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.430871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.136997 (E_RNA) where: Base-Base interactions energy: -285.355 where: short stacking energy: -98.051 Base-Backbone interact. energy: -0.886 local terms energy: -113.895637 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 5.706 (S_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: -562.523695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.523695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.410595 (E_RNA) where: Base-Base interactions energy: -400.357 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.170 local terms energy: -162.883855 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -44.319 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: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -544.442394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.442394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.759159 (E_RNA) where: Base-Base interactions energy: -397.020 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.061 local terms energy: -147.678553 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -44.684 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: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -537.222605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.222605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.634199 (E_RNA) where: Base-Base interactions energy: -386.403 where: short stacking energy: -151.550 Base-Backbone interact. energy: 0.779 local terms energy: -152.010158 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -45.505 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: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -552.288406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.288406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.593879 (E_RNA) where: Base-Base interactions energy: -400.486 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.001 local terms energy: -152.106775 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -44.365 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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -488.534224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.534224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.142023 (E_RNA) where: Base-Base interactions energy: -354.410 where: short stacking energy: -135.360 Base-Backbone interact. energy: -0.186 local terms energy: -135.546637 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -454.043787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.043787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.322035 (E_RNA) where: Base-Base interactions energy: -326.224 where: short stacking energy: -127.367 Base-Backbone interact. energy: -0.349 local terms energy: -130.748845 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -34.142 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: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -490.889169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.889169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.545752 (E_RNA) where: Base-Base interactions energy: -363.298 where: short stacking energy: -134.291 Base-Backbone interact. energy: -0.464 local terms energy: -128.376403 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -426.404367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.404367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.372128 (E_RNA) where: Base-Base interactions energy: -310.188 where: short stacking energy: -117.146 Base-Backbone interact. energy: 6.219 local terms energy: -128.403117 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 5.968 (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: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -464.335733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.335733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.099089 (E_RNA) where: Base-Base interactions energy: -339.515 where: short stacking energy: -134.602 Base-Backbone interact. energy: -0.202 local terms energy: -126.381719 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -39.035 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: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -381.837998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.837998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.749586 (E_RNA) where: Base-Base interactions energy: -280.181 where: short stacking energy: -96.191 Base-Backbone interact. energy: -0.847 local terms energy: -103.796365 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -559.217260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.217260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.266650 (E_RNA) where: Base-Base interactions energy: -399.265 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.093 local terms energy: -159.908709 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -45.065 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: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -544.996993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.996993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.834752 (E_RNA) where: Base-Base interactions energy: -398.587 where: short stacking energy: -149.635 Base-Backbone interact. energy: -0.095 local terms energy: -147.152701 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -547.282582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.282582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.614295 (E_RNA) where: Base-Base interactions energy: -390.265 where: short stacking energy: -153.123 Base-Backbone interact. energy: -0.001 local terms energy: -157.348820 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -47.964 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: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -531.620274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.620274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.762425 (E_RNA) where: Base-Base interactions energy: -381.958 where: short stacking energy: -146.345 Base-Backbone interact. energy: -0.397 local terms energy: -149.407627 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -497.231158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.231158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.099094 (E_RNA) where: Base-Base interactions energy: -359.356 where: short stacking energy: -135.086 Base-Backbone interact. energy: -0.415 local terms energy: -138.328432 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -482.517678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.517678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.267636 (E_RNA) where: Base-Base interactions energy: -355.781 where: short stacking energy: -127.989 Base-Backbone interact. energy: 0.482 local terms energy: -127.968145 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -532.694547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.694547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.335597 (E_RNA) where: Base-Base interactions energy: -381.454 where: short stacking energy: -150.610 Base-Backbone interact. energy: -0.042 local terms energy: -152.010050 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -406.665303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.665303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.161595 (E_RNA) where: Base-Base interactions energy: -293.573 where: short stacking energy: -109.457 Base-Backbone interact. energy: 0.906 local terms energy: -121.494449 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -28.843 Dist. restrs. and SS energy: 7.496 (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: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -431.980735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.980735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.971678 (E_RNA) where: Base-Base interactions energy: -330.595 where: short stacking energy: -117.712 Base-Backbone interact. energy: -0.415 local terms energy: -103.961929 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -30.878 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: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -363.517915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.517915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.350766 (E_RNA) where: Base-Base interactions energy: -268.140 where: short stacking energy: -100.700 Base-Backbone interact. energy: -0.301 local terms energy: -105.910435 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 10.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -556.380539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.380539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.405994 (E_RNA) where: Base-Base interactions energy: -399.795 where: short stacking energy: -154.901 Base-Backbone interact. energy: -0.288 local terms energy: -156.322988 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -560.608784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.608784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.156486 (E_RNA) where: Base-Base interactions energy: -395.320 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.161 local terms energy: -165.675450 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -48.614 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: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -564.182804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.182804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.680798 (E_RNA) where: Base-Base interactions energy: -404.672 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.002 local terms energy: -160.007271 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -47.689 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: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -522.116496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.116496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.764744 (E_RNA) where: Base-Base interactions energy: -381.515 where: short stacking energy: -148.275 Base-Backbone interact. energy: -0.838 local terms energy: -140.411602 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -40.637 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: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -521.794465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.794465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.421074 (E_RNA) where: Base-Base interactions energy: -368.257 where: short stacking energy: -147.040 Base-Backbone interact. energy: -0.005 local terms energy: -154.159413 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -42.584 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: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -532.875576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.875576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.158952 (E_RNA) where: Base-Base interactions energy: -392.047 where: short stacking energy: -149.708 Base-Backbone interact. energy: -0.120 local terms energy: -140.991328 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -44.805 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: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -480.020107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.020107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.172871 (E_RNA) where: Base-Base interactions energy: -348.154 where: short stacking energy: -135.190 Base-Backbone interact. energy: 0.718 local terms energy: -133.737017 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -452.607947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.607947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.074951 (E_RNA) where: Base-Base interactions energy: -323.767 where: short stacking energy: -124.134 Base-Backbone interact. energy: 0.594 local terms energy: -130.902139 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -35.045 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: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -394.613760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.613760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.515182 (E_RNA) where: Base-Base interactions energy: -288.565 where: short stacking energy: -109.279 Base-Backbone interact. energy: 2.196 local terms energy: -112.145637 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -28.285 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: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -372.091707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.091707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.366090 (E_RNA) where: Base-Base interactions energy: -267.220 where: short stacking energy: -93.001 Base-Backbone interact. energy: 0.632 local terms energy: -112.778093 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -562.912392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.912392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.993325 (E_RNA) where: Base-Base interactions energy: -407.816 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.042 local terms energy: -155.135297 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -546.347419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.347419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.584801 (E_RNA) where: Base-Base interactions energy: -389.942 where: short stacking energy: -152.485 Base-Backbone interact. energy: -0.184 local terms energy: -156.458519 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -43.980 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: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -542.399238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.399238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.676314 (E_RNA) where: Base-Base interactions energy: -392.015 where: short stacking energy: -149.727 Base-Backbone interact. energy: -1.043 local terms energy: -149.618641 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -41.775 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: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -546.650124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.650124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.773433 (E_RNA) where: Base-Base interactions energy: -396.440 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.001 local terms energy: -150.332419 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -540.403233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.403233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.620523 (E_RNA) where: Base-Base interactions energy: -390.638 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.000 local terms energy: -152.640588 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.658 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -519.226480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.226480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.809263 (E_RNA) where: Base-Base interactions energy: -379.762 where: short stacking energy: -147.318 Base-Backbone interact. energy: -0.007 local terms energy: -140.040595 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -41.455 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: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -448.568822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.568822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.672923 (E_RNA) where: Base-Base interactions energy: -329.905 where: short stacking energy: -125.423 Base-Backbone interact. energy: -0.072 local terms energy: -120.696627 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -452.774696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.774696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.517305 (E_RNA) where: Base-Base interactions energy: -332.699 where: short stacking energy: -128.597 Base-Backbone interact. energy: -0.190 local terms energy: -121.627789 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -32.894 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: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -374.479557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.479557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.366629 (E_RNA) where: Base-Base interactions energy: -268.280 where: short stacking energy: -93.895 Base-Backbone interact. energy: -0.087 local terms energy: -111.999787 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 5.887 (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: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -354.828723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.828723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.185362 (E_RNA) where: Base-Base interactions energy: -251.833 where: short stacking energy: -87.117 Base-Backbone interact. energy: -1.107 local terms energy: -109.848921 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -19.509 Dist. restrs. and SS energy: 6.357 (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: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -578.239560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.239560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.275969 (E_RNA) where: Base-Base interactions energy: -406.188 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.030 local terms energy: -172.057969 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -536.032033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.032033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.828745 (E_RNA) where: Base-Base interactions energy: -383.733 where: short stacking energy: -141.369 Base-Backbone interact. energy: -1.611 local terms energy: -151.484415 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -39.254 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: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -544.455810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.455810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.597128 (E_RNA) where: Base-Base interactions energy: -397.031 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.431 local terms energy: -147.135536 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -47.114 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: 29 Temperature: 1.050000 Total energy: -559.276297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.276297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.683569 (E_RNA) where: Base-Base interactions energy: -404.430 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.245 local terms energy: -155.008067 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -538.316637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.316637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.000358 (E_RNA) where: Base-Base interactions energy: -392.393 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.003 local terms energy: -146.604961 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -45.023 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: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -524.451833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.451833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.750442 (E_RNA) where: Base-Base interactions energy: -381.318 where: short stacking energy: -148.801 Base-Backbone interact. energy: -0.046 local terms energy: -143.386609 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -453.355110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.355110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.066611 (E_RNA) where: Base-Base interactions energy: -327.059 where: short stacking energy: -122.555 Base-Backbone interact. energy: 1.310 local terms energy: -129.317266 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -452.358482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.358482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.709727 (E_RNA) where: Base-Base interactions energy: -327.241 where: short stacking energy: -121.599 Base-Backbone interact. energy: 0.437 local terms energy: -126.905885 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -375.319158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.319158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.883523 (E_RNA) where: Base-Base interactions energy: -269.726 where: short stacking energy: -91.393 Base-Backbone interact. energy: -0.439 local terms energy: -112.718510 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 7.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -372.615067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.615067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.319644 (E_RNA) where: Base-Base interactions energy: -263.632 where: short stacking energy: -102.663 Base-Backbone interact. energy: 0.701 local terms energy: -119.388258 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 9.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -577.925657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.925657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.288540 (E_RNA) where: Base-Base interactions energy: -412.593 where: short stacking energy: -170.718 Base-Backbone interact. energy: -0.007 local terms energy: -165.688420 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -552.708248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.708248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.761877 (E_RNA) where: Base-Base interactions energy: -393.583 where: short stacking energy: -147.895 Base-Backbone interact. energy: -0.280 local terms energy: -158.898495 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -554.965080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.965080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.241829 (E_RNA) where: Base-Base interactions energy: -403.999 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.019 local terms energy: -151.223788 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -49.131 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: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -534.266308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.266308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.653354 (E_RNA) where: Base-Base interactions energy: -386.764 where: short stacking energy: -151.280 Base-Backbone interact. energy: -0.010 local terms energy: -147.880224 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -42.661 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: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -551.116887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.116887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.153215 (E_RNA) where: Base-Base interactions energy: -406.063 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.068 local terms energy: -145.021881 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -534.851657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.851657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.320414 (E_RNA) where: Base-Base interactions energy: -380.716 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.001 local terms energy: -154.603973 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -48.582 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: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -469.450924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.450924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.337083 (E_RNA) where: Base-Base interactions energy: -336.716 where: short stacking energy: -124.988 Base-Backbone interact. energy: 0.114 local terms energy: -134.735797 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -447.391868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.391868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.025904 (E_RNA) where: Base-Base interactions energy: -331.379 where: short stacking energy: -123.673 Base-Backbone interact. energy: -0.256 local terms energy: -118.391499 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -378.057172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.057172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.797899 (E_RNA) where: Base-Base interactions energy: -249.812 where: short stacking energy: -83.971 Base-Backbone interact. energy: 1.142 local terms energy: -133.860060 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -366.639416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.639416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.437958 (E_RNA) where: Base-Base interactions energy: -267.315 where: short stacking energy: -106.098 Base-Backbone interact. energy: 0.093 local terms energy: -107.215682 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 7.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -584.393368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.393368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.602754 (E_RNA) where: Base-Base interactions energy: -421.342 where: short stacking energy: -174.156 Base-Backbone interact. energy: -0.575 local terms energy: -162.685338 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -53.055 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: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -559.606752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.606752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.866779 (E_RNA) where: Base-Base interactions energy: -404.926 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.048 local terms energy: -154.892214 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -47.780 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: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -526.352525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.352525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.981424 (E_RNA) where: Base-Base interactions energy: -372.598 where: short stacking energy: -142.675 Base-Backbone interact. energy: -0.279 local terms energy: -154.104995 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -42.792 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: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -553.443942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.443942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.521294 (E_RNA) where: Base-Base interactions energy: -402.203 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.012 local terms energy: -151.306289 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -536.876395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.876395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.923772 (E_RNA) where: Base-Base interactions energy: -397.516 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.023 local terms energy: -139.383964 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -49.237 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: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -534.728420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.728420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.029486 (E_RNA) where: Base-Base interactions energy: -391.967 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.094 local terms energy: -142.968092 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -467.895932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.895932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.143706 (E_RNA) where: Base-Base interactions energy: -331.709 where: short stacking energy: -133.173 Base-Backbone interact. energy: 1.509 local terms energy: -139.943404 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 2.248 (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: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -448.372327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.372327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.302026 (E_RNA) where: Base-Base interactions energy: -332.087 where: short stacking energy: -122.457 Base-Backbone interact. energy: 0.299 local terms energy: -118.513932 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -31.442 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: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -390.597921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.597921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.929161 (E_RNA) where: Base-Base interactions energy: -283.933 where: short stacking energy: -103.039 Base-Backbone interact. energy: 0.343 local terms energy: -115.339712 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -25.241 Dist. restrs. and SS energy: 8.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -363.089802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.089802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.801803 (E_RNA) where: Base-Base interactions energy: -258.099 where: short stacking energy: -91.448 Base-Backbone interact. energy: 0.389 local terms energy: -113.091619 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 7.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -587.630592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.630592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.782550 (E_RNA) where: Base-Base interactions energy: -418.754 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.000 local terms energy: -169.027744 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -561.764268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.764268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.061921 (E_RNA) where: Base-Base interactions energy: -405.557 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.041 local terms energy: -156.463840 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -47.954 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: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -559.862818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.862818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.923569 (E_RNA) where: Base-Base interactions energy: -403.793 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.123 local terms energy: -157.160353 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -527.394005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.394005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.515387 (E_RNA) where: Base-Base interactions energy: -379.543 where: short stacking energy: -147.748 Base-Backbone interact. energy: -0.325 local terms energy: -147.647544 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -42.920 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: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -532.957426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.957426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.078429 (E_RNA) where: Base-Base interactions energy: -375.927 where: short stacking energy: -148.724 Base-Backbone interact. energy: -0.129 local terms energy: -157.022547 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -522.365560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.365560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.064715 (E_RNA) where: Base-Base interactions energy: -382.293 where: short stacking energy: -147.411 Base-Backbone interact. energy: -0.012 local terms energy: -140.759503 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -464.659225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.659225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.434988 (E_RNA) where: Base-Base interactions energy: -345.771 where: short stacking energy: -132.661 Base-Backbone interact. energy: 0.039 local terms energy: -120.703284 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -31.824 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: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -466.456208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.456208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.193704 (E_RNA) where: Base-Base interactions energy: -345.819 where: short stacking energy: -121.924 Base-Backbone interact. energy: 0.084 local terms energy: -121.458266 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -386.766011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.766011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.566850 (E_RNA) where: Base-Base interactions energy: -284.436 where: short stacking energy: -99.309 Base-Backbone interact. energy: -0.817 local terms energy: -113.313963 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 11.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -420.797332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.797332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.941304 (E_RNA) where: Base-Base interactions energy: -303.960 where: short stacking energy: -102.147 Base-Backbone interact. energy: -0.036 local terms energy: -117.945424 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -574.332398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.332398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.600367 (E_RNA) where: Base-Base interactions energy: -410.974 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.025 local terms energy: -163.601514 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -50.086 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: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -559.272631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.272631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.461769 (E_RNA) where: Base-Base interactions energy: -405.581 where: short stacking energy: -159.813 Base-Backbone interact. energy: -0.108 local terms energy: -153.772458 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -49.498 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: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -556.045928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.045928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.451082 (E_RNA) where: Base-Base interactions energy: -402.695 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.001 local terms energy: -153.755419 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -46.827 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: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -549.939528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.939528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.441676 (E_RNA) where: Base-Base interactions energy: -392.147 where: short stacking energy: -152.877 Base-Backbone interact. energy: -0.003 local terms energy: -158.291690 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -47.667 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: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -514.822407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.822407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.055935 (E_RNA) where: Base-Base interactions energy: -368.317 where: short stacking energy: -145.360 Base-Backbone interact. energy: -0.996 local terms energy: -145.742941 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -530.581672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.581672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.158883 (E_RNA) where: Base-Base interactions energy: -382.530 where: short stacking energy: -145.299 Base-Backbone interact. energy: -0.007 local terms energy: -148.621733 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -43.231 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: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -482.083068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.083068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.127252 (E_RNA) where: Base-Base interactions energy: -354.642 where: short stacking energy: -136.265 Base-Backbone interact. energy: 0.408 local terms energy: -129.893777 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 2.044 (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: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -467.614866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.614866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.562583 (E_RNA) where: Base-Base interactions energy: -333.180 where: short stacking energy: -130.731 Base-Backbone interact. energy: -0.473 local terms energy: -135.909429 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -377.548327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.548327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.346406 (E_RNA) where: Base-Base interactions energy: -279.400 where: short stacking energy: -99.887 Base-Backbone interact. energy: 1.104 local terms energy: -105.050765 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -443.288468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.288468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.787404 (E_RNA) where: Base-Base interactions energy: -325.958 where: short stacking energy: -125.825 Base-Backbone interact. energy: -0.083 local terms energy: -123.746385 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -560.465531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.465531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.599991 (E_RNA) where: Base-Base interactions energy: -418.567 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.046 local terms energy: -141.986464 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -550.293279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.293279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.469277 (E_RNA) where: Base-Base interactions energy: -393.373 where: short stacking energy: -158.411 Base-Backbone interact. energy: -1.387 local terms energy: -155.709356 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -45.316 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: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -547.433492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.433492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.041234 (E_RNA) where: Base-Base interactions energy: -390.679 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.180 local terms energy: -157.182718 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -50.578 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: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -542.398353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.398353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.084337 (E_RNA) where: Base-Base interactions energy: -391.271 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.026 local terms energy: -151.786355 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -44.007 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: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -543.988126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.988126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.293848 (E_RNA) where: Base-Base interactions energy: -388.366 where: short stacking energy: -155.196 Base-Backbone interact. energy: -0.490 local terms energy: -155.437794 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -47.349 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: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -507.049339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.049339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.139728 (E_RNA) where: Base-Base interactions energy: -364.952 where: short stacking energy: -140.601 Base-Backbone interact. energy: 0.467 local terms energy: -142.655323 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -42.798 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: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -497.170384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.170384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.512941 (E_RNA) where: Base-Base interactions energy: -353.630 where: short stacking energy: -136.843 Base-Backbone interact. energy: -0.091 local terms energy: -143.792073 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -36.693 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: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -453.835762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.835762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.793147 (E_RNA) where: Base-Base interactions energy: -334.569 where: short stacking energy: -131.947 Base-Backbone interact. energy: 1.065 local terms energy: -121.289394 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -31.812 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: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -460.886835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.886835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.666824 (E_RNA) where: Base-Base interactions energy: -333.294 where: short stacking energy: -129.285 Base-Backbone interact. energy: -0.377 local terms energy: -127.996338 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -378.499195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.499195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.609596 (E_RNA) where: Base-Base interactions energy: -268.215 where: short stacking energy: -107.053 Base-Backbone interact. energy: 5.890 local terms energy: -124.284962 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 8.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -569.686137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.686137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.371539 (E_RNA) where: Base-Base interactions energy: -406.448 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.016 local terms energy: -163.907614 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -51.728 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: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -569.655589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.655589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.746972 (E_RNA) where: Base-Base interactions energy: -404.963 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.290 local terms energy: -164.493655 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -48.653 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: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -560.578681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.578681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.946438 (E_RNA) where: Base-Base interactions energy: -399.161 where: short stacking energy: -160.172 Base-Backbone interact. energy: -0.014 local terms energy: -161.771019 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -48.777 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: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -557.599335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.599335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.744218 (E_RNA) where: Base-Base interactions energy: -404.653 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.045 local terms energy: -153.046491 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -534.692122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.692122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.927568 (E_RNA) where: Base-Base interactions energy: -384.480 where: short stacking energy: -152.326 Base-Backbone interact. energy: -0.046 local terms energy: -150.401861 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -45.685 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: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -498.954043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.954043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.362013 (E_RNA) where: Base-Base interactions energy: -374.558 where: short stacking energy: -140.452 Base-Backbone interact. energy: -0.275 local terms energy: -125.309325 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -489.917198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.917198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.609336 (E_RNA) where: Base-Base interactions energy: -369.209 where: short stacking energy: -141.047 Base-Backbone interact. energy: 0.048 local terms energy: -121.448268 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -458.895765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.895765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.424742 (E_RNA) where: Base-Base interactions energy: -331.871 where: short stacking energy: -118.771 Base-Backbone interact. energy: -0.984 local terms energy: -127.570360 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -29.133 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -440.929789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.929789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.505966 (E_RNA) where: Base-Base interactions energy: -320.376 where: short stacking energy: -112.018 Base-Backbone interact. energy: -0.066 local terms energy: -123.064106 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -36.248 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: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -363.545951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.545951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.397730 (E_RNA) where: Base-Base interactions energy: -271.049 where: short stacking energy: -104.004 Base-Backbone interact. energy: 0.249 local terms energy: -97.995813 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -26.292 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -570.319857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.319857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.546754 (E_RNA) where: Base-Base interactions energy: -410.124 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.006 local terms energy: -160.416983 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -565.333409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.333409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.031351 (E_RNA) where: Base-Base interactions energy: -402.872 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.007 local terms energy: -163.152253 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -52.468 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -552.969464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.969464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.124070 (E_RNA) where: Base-Base interactions energy: -398.539 where: short stacking energy: -155.364 Base-Backbone interact. energy: -0.026 local terms energy: -154.559136 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -548.310408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.310408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.389790 (E_RNA) where: Base-Base interactions energy: -397.931 where: short stacking energy: -155.593 Base-Backbone interact. energy: -0.042 local terms energy: -150.416761 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -539.924184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.924184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.109401 (E_RNA) where: Base-Base interactions energy: -391.552 where: short stacking energy: -155.771 Base-Backbone interact. energy: -0.006 local terms energy: -148.551583 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -518.836452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.836452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.590215 (E_RNA) where: Base-Base interactions energy: -376.701 where: short stacking energy: -146.222 Base-Backbone interact. energy: 0.843 local terms energy: -145.963653 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -488.820441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.820441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.589886 (E_RNA) where: Base-Base interactions energy: -350.387 where: short stacking energy: -133.200 Base-Backbone interact. energy: -0.032 local terms energy: -139.170433 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -448.785045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.785045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.930397 (E_RNA) where: Base-Base interactions energy: -345.230 where: short stacking energy: -126.633 Base-Backbone interact. energy: 1.350 local terms energy: -106.049938 where: bonds (distance) C4'-P energy: -11.103 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 1.145 (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: 36 Temperature: 1.300000 Total energy: -450.038310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.038310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.198718 (E_RNA) where: Base-Base interactions energy: -317.945 where: short stacking energy: -120.914 Base-Backbone interact. energy: 0.098 local terms energy: -135.351929 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -352.935360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.935360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.162378 (E_RNA) where: Base-Base interactions energy: -245.021 where: short stacking energy: -85.550 Base-Backbone interact. energy: -0.207 local terms energy: -113.934390 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -21.449 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: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -572.216018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.216018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.485240 (E_RNA) where: Base-Base interactions energy: -412.846 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.001 local terms energy: -159.638932 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -48.720 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: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -577.826996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.826996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.922204 (E_RNA) where: Base-Base interactions energy: -413.730 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.157 local terms energy: -164.035140 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -47.873 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: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -546.302967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.302967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.481470 (E_RNA) where: Base-Base interactions energy: -395.826 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.006 local terms energy: -150.649449 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -556.918969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.918969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.236558 (E_RNA) where: Base-Base interactions energy: -394.475 where: short stacking energy: -151.598 Base-Backbone interact. energy: -0.001 local terms energy: -162.760617 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -50.170 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: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -531.199619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.199619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.371392 (E_RNA) where: Base-Base interactions energy: -389.191 where: short stacking energy: -151.293 Base-Backbone interact. energy: -0.003 local terms energy: -142.176739 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -44.637 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: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -508.877007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.877007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.156413 (E_RNA) where: Base-Base interactions energy: -366.873 where: short stacking energy: -140.378 Base-Backbone interact. energy: -0.221 local terms energy: -143.666265 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -482.574258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.574258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.074947 (E_RNA) where: Base-Base interactions energy: -353.555 where: short stacking energy: -133.488 Base-Backbone interact. energy: -0.399 local terms energy: -129.120834 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -36.360 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: 37 Temperature: 1.250000 Total energy: -465.042317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.042317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.895746 (E_RNA) where: Base-Base interactions energy: -356.009 where: short stacking energy: -129.150 Base-Backbone interact. energy: 0.286 local terms energy: -112.172886 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -31.888 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: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -446.041405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.041405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.024966 (E_RNA) where: Base-Base interactions energy: -326.952 where: short stacking energy: -118.825 Base-Backbone interact. energy: -0.197 local terms energy: -120.875510 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -30.743 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -362.532483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.532483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.751912 (E_RNA) where: Base-Base interactions energy: -260.206 where: short stacking energy: -93.718 Base-Backbone interact. energy: -1.058 local terms energy: -109.220952 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -568.842010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.842010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.970505 (E_RNA) where: Base-Base interactions energy: -410.022 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.104 local terms energy: -158.844376 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -48.278 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: 38 Temperature: 0.950000 Total energy: -566.974446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.974446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.107705 (E_RNA) where: Base-Base interactions energy: -410.843 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.001 local terms energy: -156.263193 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -561.530802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.530802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.771781 (E_RNA) where: Base-Base interactions energy: -403.447 where: short stacking energy: -155.920 Base-Backbone interact. energy: -0.002 local terms energy: -158.322526 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -50.997 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: 38 Temperature: 1.050000 Total energy: -545.949968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.949968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.439028 (E_RNA) where: Base-Base interactions energy: -398.319 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.050 local terms energy: -148.069410 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -538.676308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.676308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.829135 (E_RNA) where: Base-Base interactions energy: -394.065 where: short stacking energy: -152.390 Base-Backbone interact. energy: -0.005 local terms energy: -144.759276 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -507.819613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.819613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.471786 (E_RNA) where: Base-Base interactions energy: -373.484 where: short stacking energy: -148.568 Base-Backbone interact. energy: -0.169 local terms energy: -136.845750 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -491.048618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.048618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.416840 (E_RNA) where: Base-Base interactions energy: -357.726 where: short stacking energy: -133.784 Base-Backbone interact. energy: -0.545 local terms energy: -134.145948 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -32.798 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: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -445.608827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.608827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.725001 (E_RNA) where: Base-Base interactions energy: -319.230 where: short stacking energy: -124.119 Base-Backbone interact. energy: -0.382 local terms energy: -133.113217 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 7.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -439.899302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.899302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.602646 (E_RNA) where: Base-Base interactions energy: -331.886 where: short stacking energy: -122.306 Base-Backbone interact. energy: -0.302 local terms energy: -109.414711 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -32.151 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: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -382.877725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.877725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.208341 (E_RNA) where: Base-Base interactions energy: -279.682 where: short stacking energy: -106.889 Base-Backbone interact. energy: 0.444 local terms energy: -119.303975 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: 15.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -558.098602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.098602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.265880 (E_RNA) where: Base-Base interactions energy: -403.258 where: short stacking energy: -161.663 Base-Backbone interact. energy: -0.254 local terms energy: -154.975495 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.167 (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: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -571.763480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.763480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.976308 (E_RNA) where: Base-Base interactions energy: -414.895 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.056 local terms energy: -157.025380 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -48.417 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: 39 Temperature: 1.000000 Total energy: -554.785896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.785896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.996977 (E_RNA) where: Base-Base interactions energy: -403.862 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.001 local terms energy: -151.134118 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -48.728 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: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -553.654206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.654206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.065709 (E_RNA) where: Base-Base interactions energy: -397.760 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.027 local terms energy: -156.518016 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -532.767879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.767879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.716713 (E_RNA) where: Base-Base interactions energy: -388.070 where: short stacking energy: -150.425 Base-Backbone interact. energy: -0.010 local terms energy: -145.636830 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -498.650072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.650072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.062343 (E_RNA) where: Base-Base interactions energy: -363.548 where: short stacking energy: -141.557 Base-Backbone interact. energy: -0.050 local terms energy: -135.464190 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -36.891 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: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -506.392859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.392859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.718627 (E_RNA) where: Base-Base interactions energy: -366.102 where: short stacking energy: -137.284 Base-Backbone interact. energy: -0.063 local terms energy: -142.056091 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -472.226321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.226321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.785732 (E_RNA) where: Base-Base interactions energy: -348.288 where: short stacking energy: -134.115 Base-Backbone interact. energy: 1.550 local terms energy: -128.716595 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -441.568310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.568310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.648608 (E_RNA) where: Base-Base interactions energy: -317.675 where: short stacking energy: -113.266 Base-Backbone interact. energy: -0.215 local terms energy: -126.758880 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -361.978071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.978071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.246658 (E_RNA) where: Base-Base interactions energy: -264.118 where: short stacking energy: -102.465 Base-Backbone interact. energy: 1.246 local terms energy: -105.374676 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -580.790217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.790217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.919177 (E_RNA) where: Base-Base interactions energy: -408.430 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.106 local terms energy: -172.542735 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -569.903533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.903533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.440714 (E_RNA) where: Base-Base interactions energy: -399.664 where: short stacking energy: -154.667 Base-Backbone interact. energy: -0.001 local terms energy: -170.776330 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -46.938 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: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -556.475950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.475950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.891447 (E_RNA) where: Base-Base interactions energy: -393.942 where: short stacking energy: -151.209 Base-Backbone interact. energy: -0.002 local terms energy: -162.947428 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -550.607490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.607490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.250732 (E_RNA) where: Base-Base interactions energy: -406.408 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.032 local terms energy: -144.811047 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -541.233086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.233086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.124171 (E_RNA) where: Base-Base interactions energy: -393.399 where: short stacking energy: -155.003 Base-Backbone interact. energy: -0.051 local terms energy: -148.673842 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.891 (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: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -519.463946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.463946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.011528 (E_RNA) where: Base-Base interactions energy: -372.093 where: short stacking energy: -144.393 Base-Backbone interact. energy: -0.936 local terms energy: -146.982409 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -44.859 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: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -485.624501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.624501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.723114 (E_RNA) where: Base-Base interactions energy: -361.861 where: short stacking energy: -140.395 Base-Backbone interact. energy: 3.617 local terms energy: -128.879692 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -459.917041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.917041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.379560 (E_RNA) where: Base-Base interactions energy: -328.554 where: short stacking energy: -121.039 Base-Backbone interact. energy: 2.939 local terms energy: -135.764430 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -430.603353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.603353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.793341 (E_RNA) where: Base-Base interactions energy: -315.450 where: short stacking energy: -111.324 Base-Backbone interact. energy: -0.061 local terms energy: -118.282942 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -390.298893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.298893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.882999 (E_RNA) where: Base-Base interactions energy: -287.447 where: short stacking energy: -98.064 Base-Backbone interact. energy: -0.193 local terms energy: -108.243249 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -572.936554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.936554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.163340 (E_RNA) where: Base-Base interactions energy: -414.738 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.123 local terms energy: -158.482878 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -570.664466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.664466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.121011 (E_RNA) where: Base-Base interactions energy: -415.461 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.003 local terms energy: -155.656786 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -46.434 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: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -562.022099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.022099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.204810 (E_RNA) where: Base-Base interactions energy: -403.323 where: short stacking energy: -155.635 Base-Backbone interact. energy: -0.042 local terms energy: -158.840567 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -48.208 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: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -547.103249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.103249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.323384 (E_RNA) where: Base-Base interactions energy: -389.696 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.034 local terms energy: -157.592994 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -541.075348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.075348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.638420 (E_RNA) where: Base-Base interactions energy: -396.474 where: short stacking energy: -154.698 Base-Backbone interact. energy: 1.184 local terms energy: -146.349365 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -45.425 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: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -536.295599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.295599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.396107 (E_RNA) where: Base-Base interactions energy: -391.392 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.005 local terms energy: -144.999624 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -497.860564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.860564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.468767 (E_RNA) where: Base-Base interactions energy: -364.073 where: short stacking energy: -138.174 Base-Backbone interact. energy: -0.140 local terms energy: -134.775183 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -416.980047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.980047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.842699 (E_RNA) where: Base-Base interactions energy: -303.983 where: short stacking energy: -111.866 Base-Backbone interact. energy: -0.339 local terms energy: -118.519873 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: 5.863 (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: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -467.788069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.788069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.069903 (E_RNA) where: Base-Base interactions energy: -354.084 where: short stacking energy: -131.648 Base-Backbone interact. energy: 1.343 local terms energy: -115.328903 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -34.054 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: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -391.878407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.878407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.668788 (E_RNA) where: Base-Base interactions energy: -285.957 where: short stacking energy: -100.419 Base-Backbone interact. energy: -0.085 local terms energy: -108.627304 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -574.041760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.041760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.647555 (E_RNA) where: Base-Base interactions energy: -407.473 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.102 local terms energy: -167.073201 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -51.579 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: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -568.029478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.029478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.170760 (E_RNA) where: Base-Base interactions energy: -406.722 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.241 local terms energy: -161.728024 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -556.786872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.786872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.990613 (E_RNA) where: Base-Base interactions energy: -400.349 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.004 local terms energy: -156.637918 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -49.640 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: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -550.410228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.410228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.669838 (E_RNA) where: Base-Base interactions energy: -394.468 where: short stacking energy: -150.325 Base-Backbone interact. energy: -0.124 local terms energy: -156.078455 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -546.451125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.451125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.634596 (E_RNA) where: Base-Base interactions energy: -404.327 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.022 local terms energy: -142.285593 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -526.887280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.887280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.548382 (E_RNA) where: Base-Base interactions energy: -381.648 where: short stacking energy: -143.646 Base-Backbone interact. energy: -0.124 local terms energy: -145.775978 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -490.117612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.117612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.752718 (E_RNA) where: Base-Base interactions energy: -366.722 where: short stacking energy: -146.441 Base-Backbone interact. energy: -0.346 local terms energy: -123.684872 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -39.717 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: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -406.207772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.207772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.041062 (E_RNA) where: Base-Base interactions energy: -302.416 where: short stacking energy: -111.515 Base-Backbone interact. energy: -0.445 local terms energy: -110.345154 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -27.803 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -451.065367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.065367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.865509 (E_RNA) where: Base-Base interactions energy: -332.681 where: short stacking energy: -123.709 Base-Backbone interact. energy: 0.504 local terms energy: -120.803792 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -378.845505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.845505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.980923 (E_RNA) where: Base-Base interactions energy: -283.997 where: short stacking energy: -104.282 Base-Backbone interact. energy: 1.905 local terms energy: -102.889264 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -23.984 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -569.927392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.927392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.040702 (E_RNA) where: Base-Base interactions energy: -409.517 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.051 local terms energy: -162.538084 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -570.682228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.682228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.770983 (E_RNA) where: Base-Base interactions energy: -409.396 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.001 local terms energy: -161.374033 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -556.299027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.299027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.809227 (E_RNA) where: Base-Base interactions energy: -400.968 where: short stacking energy: -157.229 Base-Backbone interact. energy: -0.005 local terms energy: -155.836596 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -553.471779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.471779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.171005 (E_RNA) where: Base-Base interactions energy: -390.340 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.011 local terms energy: -163.819923 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -47.721 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: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -556.826852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.826852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.284093 (E_RNA) where: Base-Base interactions energy: -399.200 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.047 local terms energy: -158.036571 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -532.456778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.456778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.074687 (E_RNA) where: Base-Base interactions energy: -389.433 where: short stacking energy: -152.285 Base-Backbone interact. energy: -0.002 local terms energy: -143.639680 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -44.032 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: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -475.360091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.360091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.259577 (E_RNA) where: Base-Base interactions energy: -351.093 where: short stacking energy: -124.346 Base-Backbone interact. energy: -0.563 local terms energy: -125.013061 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -454.567722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.567722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.320613 (E_RNA) where: Base-Base interactions energy: -326.897 where: short stacking energy: -126.258 Base-Backbone interact. energy: 1.439 local terms energy: -132.861979 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -409.406248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.406248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.843593 (E_RNA) where: Base-Base interactions energy: -293.883 where: short stacking energy: -120.056 Base-Backbone interact. energy: 0.074 local terms energy: -124.297771 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -348.910104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.910104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.851860 (E_RNA) where: Base-Base interactions energy: -256.725 where: short stacking energy: -104.979 Base-Backbone interact. energy: -1.361 local terms energy: -99.766019 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -574.661506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.661506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.703558 (E_RNA) where: Base-Base interactions energy: -415.836 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.002 local terms energy: -159.140224 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -565.187338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.187338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.427852 (E_RNA) where: Base-Base interactions energy: -397.880 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.102 local terms energy: -168.501629 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -558.471299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.471299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.931404 (E_RNA) where: Base-Base interactions energy: -395.939 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.127 local terms energy: -162.865124 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -552.113035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.113035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.485136 (E_RNA) where: Base-Base interactions energy: -397.584 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.009 local terms energy: -154.891768 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -48.024 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: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -534.079258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.079258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.547119 (E_RNA) where: Base-Base interactions energy: -385.394 where: short stacking energy: -151.888 Base-Backbone interact. energy: -0.007 local terms energy: -149.146702 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -531.829046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.829046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.069713 (E_RNA) where: Base-Base interactions energy: -378.711 where: short stacking energy: -145.572 Base-Backbone interact. energy: -0.079 local terms energy: -153.279498 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -497.338575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.338575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.946061 (E_RNA) where: Base-Base interactions energy: -361.461 where: short stacking energy: -138.885 Base-Backbone interact. energy: -0.039 local terms energy: -138.103994 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -447.503316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.503316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.851001 (E_RNA) where: Base-Base interactions energy: -323.431 where: short stacking energy: -119.988 Base-Backbone interact. energy: 0.989 local terms energy: -128.408625 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -382.069317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.069317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.962863 (E_RNA) where: Base-Base interactions energy: -275.978 where: short stacking energy: -107.076 Base-Backbone interact. energy: -0.083 local terms energy: -115.410464 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 8.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -354.661845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.661845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.673985 (E_RNA) where: Base-Base interactions energy: -254.938 where: short stacking energy: -100.144 Base-Backbone interact. energy: -2.365 local terms energy: -105.371298 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -566.871840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.871840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.030847 (E_RNA) where: Base-Base interactions energy: -410.231 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.000 local terms energy: -156.799468 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -562.839230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.839230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.052978 (E_RNA) where: Base-Base interactions energy: -399.010 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.023 local terms energy: -164.019977 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -47.443 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: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -559.398812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.398812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.456059 (E_RNA) where: Base-Base interactions energy: -400.258 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.001 local terms energy: -159.197036 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -46.180 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: 45 Temperature: 1.050000 Total energy: -534.646704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.646704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.857883 (E_RNA) where: Base-Base interactions energy: -399.450 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.842 local terms energy: -134.954872 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -532.694504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.694504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.038319 (E_RNA) where: Base-Base interactions energy: -383.345 where: short stacking energy: -148.301 Base-Backbone interact. energy: -0.130 local terms energy: -149.563051 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -523.238522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.238522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.849058 (E_RNA) where: Base-Base interactions energy: -378.204 where: short stacking energy: -151.685 Base-Backbone interact. energy: -0.855 local terms energy: -144.790575 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -46.951 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: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -480.386975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.386975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.426518 (E_RNA) where: Base-Base interactions energy: -356.035 where: short stacking energy: -133.924 Base-Backbone interact. energy: -0.423 local terms energy: -126.390727 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -456.261535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.261535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.868528 (E_RNA) where: Base-Base interactions energy: -339.696 where: short stacking energy: -121.341 Base-Backbone interact. energy: -0.311 local terms energy: -116.861463 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -384.397802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.397802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.399235 (E_RNA) where: Base-Base interactions energy: -282.406 where: short stacking energy: -103.706 Base-Backbone interact. energy: 0.031 local terms energy: -109.085778 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -368.628057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.628057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.179710 (E_RNA) where: Base-Base interactions energy: -272.343 where: short stacking energy: -98.571 Base-Backbone interact. energy: 0.804 local terms energy: -100.608433 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -579.327193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.327193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.400546 (E_RNA) where: Base-Base interactions energy: -414.912 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.006 local terms energy: -164.482210 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -51.141 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: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -560.406941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.406941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.885867 (E_RNA) where: Base-Base interactions energy: -392.989 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.129 local terms energy: -167.767299 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.098 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: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -562.437714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.437714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.868000 (E_RNA) where: Base-Base interactions energy: -403.896 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.165 local terms energy: -158.807361 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -559.836837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.836837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.987901 (E_RNA) where: Base-Base interactions energy: -398.365 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.001 local terms energy: -162.358252 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -541.426078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.426078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.822953 (E_RNA) where: Base-Base interactions energy: -388.516 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.014 local terms energy: -153.292712 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -523.840144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.840144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.310974 (E_RNA) where: Base-Base interactions energy: -376.518 where: short stacking energy: -142.798 Base-Backbone interact. energy: -0.200 local terms energy: -147.592659 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -45.138 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: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -454.701814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.701814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.320762 (E_RNA) where: Base-Base interactions energy: -332.957 where: short stacking energy: -120.622 Base-Backbone interact. energy: -0.929 local terms energy: -121.434325 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -451.889291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.889291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.375937 (E_RNA) where: Base-Base interactions energy: -336.707 where: short stacking energy: -125.677 Base-Backbone interact. energy: -0.169 local terms energy: -117.660481 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -394.821467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.821467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.248939 (E_RNA) where: Base-Base interactions energy: -289.687 where: short stacking energy: -116.660 Base-Backbone interact. energy: -0.250 local terms energy: -111.312360 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 6.427 (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: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -396.163606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.163606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.024615 (E_RNA) where: Base-Base interactions energy: -301.086 where: short stacking energy: -111.940 Base-Backbone interact. energy: 1.207 local terms energy: -98.145533 where: bonds (distance) C4'-P energy: -6.654 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -571.619893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.619893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.851184 (E_RNA) where: Base-Base interactions energy: -410.809 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.009 local terms energy: -161.034122 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -50.322 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: 47 Temperature: 0.950000 Total energy: -575.351869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.351869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.667700 (E_RNA) where: Base-Base interactions energy: -418.265 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.227 local terms energy: -157.175319 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -45.915 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: 47 Temperature: 1.000000 Total energy: -551.052436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.052436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.360008 (E_RNA) where: Base-Base interactions energy: -394.734 where: short stacking energy: -153.618 Base-Backbone interact. energy: -0.006 local terms energy: -156.620086 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -45.059 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: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -549.263907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.263907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.625326 (E_RNA) where: Base-Base interactions energy: -400.444 where: short stacking energy: -155.067 Base-Backbone interact. energy: -0.579 local terms energy: -148.602422 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -540.936082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.936082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.125844 (E_RNA) where: Base-Base interactions energy: -380.632 where: short stacking energy: -154.603 Base-Backbone interact. energy: -0.004 local terms energy: -160.489659 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -538.470966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.470966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.605152 (E_RNA) where: Base-Base interactions energy: -397.178 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.583 local terms energy: -141.489553 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -467.119775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.119775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.059160 (E_RNA) where: Base-Base interactions energy: -350.344 where: short stacking energy: -129.082 Base-Backbone interact. energy: -0.828 local terms energy: -116.887348 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -32.789 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: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -467.876145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.876145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.110402 (E_RNA) where: Base-Base interactions energy: -351.340 where: short stacking energy: -125.924 Base-Backbone interact. energy: -0.050 local terms energy: -121.315453 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.595 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -382.527754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.527754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.879377 (E_RNA) where: Base-Base interactions energy: -276.413 where: short stacking energy: -103.147 Base-Backbone interact. energy: -0.053 local terms energy: -115.413581 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 9.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -400.326170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.326170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.470011 (E_RNA) where: Base-Base interactions energy: -301.446 where: short stacking energy: -107.240 Base-Backbone interact. energy: -1.183 local terms energy: -103.840480 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -575.562801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.562801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.724040 (E_RNA) where: Base-Base interactions energy: -409.098 where: short stacking energy: -163.892 Base-Backbone interact. energy: -0.142 local terms energy: -166.483517 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -563.425904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.425904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.651359 (E_RNA) where: Base-Base interactions energy: -405.278 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.001 local terms energy: -158.590349 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -561.722086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.722086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.817483 (E_RNA) where: Base-Base interactions energy: -404.456 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.001 local terms energy: -158.336473 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -558.984662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.984662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.221951 (E_RNA) where: Base-Base interactions energy: -404.543 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.002 local terms energy: -154.677217 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -551.467259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.467259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.630309 (E_RNA) where: Base-Base interactions energy: -393.359 where: short stacking energy: -148.186 Base-Backbone interact. energy: -0.001 local terms energy: -158.269675 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -49.468 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: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -530.153671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.153671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.445063 (E_RNA) where: Base-Base interactions energy: -385.608 where: short stacking energy: -146.174 Base-Backbone interact. energy: -0.064 local terms energy: -144.773039 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -44.824 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: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -471.193230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.193230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.676018 (E_RNA) where: Base-Base interactions energy: -338.887 where: short stacking energy: -125.969 Base-Backbone interact. energy: -0.739 local terms energy: -136.749815 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -461.656093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.656093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.584153 (E_RNA) where: Base-Base interactions energy: -338.024 where: short stacking energy: -127.251 Base-Backbone interact. energy: 0.810 local terms energy: -126.370147 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -399.586142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.586142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.770767 (E_RNA) where: Base-Base interactions energy: -282.904 where: short stacking energy: -92.975 Base-Backbone interact. energy: -0.125 local terms energy: -121.742234 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -377.782377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.782377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.279303 (E_RNA) where: Base-Base interactions energy: -280.785 where: short stacking energy: -111.504 Base-Backbone interact. energy: 1.195 local terms energy: -103.689434 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -571.491531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.491531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.671661 (E_RNA) where: Base-Base interactions energy: -409.833 where: short stacking energy: -164.284 Base-Backbone interact. energy: 1.263 local terms energy: -163.101192 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -563.510469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.510469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.761391 (E_RNA) where: Base-Base interactions energy: -405.649 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.002 local terms energy: -159.148037 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -558.152692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.152692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.063334 (E_RNA) where: Base-Base interactions energy: -397.377 where: short stacking energy: -160.477 Base-Backbone interact. energy: 0.648 local terms energy: -162.334737 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -546.049372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.049372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.152782 (E_RNA) where: Base-Base interactions energy: -401.385 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.122 local terms energy: -144.646002 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -49.450 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: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -539.790682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.790682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.950275 (E_RNA) where: Base-Base interactions energy: -394.997 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.124 local terms energy: -144.829340 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -47.808 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: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -543.735074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.735074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.171964 (E_RNA) where: Base-Base interactions energy: -386.875 where: short stacking energy: -155.593 Base-Backbone interact. energy: -0.015 local terms energy: -157.282086 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -47.654 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: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -484.527253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.527253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.319895 (E_RNA) where: Base-Base interactions energy: -350.185 where: short stacking energy: -136.312 Base-Backbone interact. energy: -0.005 local terms energy: -135.130616 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -473.341350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.341350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.344476 (E_RNA) where: Base-Base interactions energy: -343.288 where: short stacking energy: -129.519 Base-Backbone interact. energy: 0.335 local terms energy: -131.390716 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -425.742351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.742351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.868640 (E_RNA) where: Base-Base interactions energy: -306.539 where: short stacking energy: -115.874 Base-Backbone interact. energy: -0.260 local terms energy: -121.070291 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -385.242584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.242584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.233638 (E_RNA) where: Base-Base interactions energy: -280.253 where: short stacking energy: -96.692 Base-Backbone interact. energy: -0.036 local terms energy: -109.944468 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -576.863841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.863841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.082441 (E_RNA) where: Base-Base interactions energy: -418.730 where: short stacking energy: -169.791 Base-Backbone interact. energy: -0.041 local terms energy: -158.316657 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -559.985716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.985716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.266092 (E_RNA) where: Base-Base interactions energy: -402.752 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.002 local terms energy: -157.713947 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -556.417290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.417290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.553076 (E_RNA) where: Base-Base interactions energy: -398.568 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.003 local terms energy: -157.981896 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -545.954897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.954897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.219179 (E_RNA) where: Base-Base interactions energy: -388.938 where: short stacking energy: -153.653 Base-Backbone interact. energy: -0.417 local terms energy: -156.864253 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -48.656 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: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -548.187445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.187445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.386138 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.051 local terms energy: -153.124111 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -526.070130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.070130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.733992 (E_RNA) where: Base-Base interactions energy: -376.974 where: short stacking energy: -148.758 Base-Backbone interact. energy: -0.473 local terms energy: -149.286318 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -489.132105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.132105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.876889 (E_RNA) where: Base-Base interactions energy: -366.263 where: short stacking energy: -135.345 Base-Backbone interact. energy: 0.013 local terms energy: -125.626799 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -40.449 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: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -486.472504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.472504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.250300 (E_RNA) where: Base-Base interactions energy: -353.890 where: short stacking energy: -135.899 Base-Backbone interact. energy: 3.933 local terms energy: -137.292747 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -436.726627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.726627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.133137 (E_RNA) where: Base-Base interactions energy: -326.942 where: short stacking energy: -115.250 Base-Backbone interact. energy: 1.169 local terms energy: -112.359664 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -32.236 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: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -344.826402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.826402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.575053 (E_RNA) where: Base-Base interactions energy: -244.086 where: short stacking energy: -83.110 Base-Backbone interact. energy: -0.048 local terms energy: -106.441427 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -25.150 Dist. restrs. and SS energy: 5.749 (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: 51 Temperature: 0.900000 Total energy: -581.342953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.342953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.477960 (E_RNA) where: Base-Base interactions energy: -414.510 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.001 local terms energy: -166.967411 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -563.180000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.180000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.380976 (E_RNA) where: Base-Base interactions energy: -398.284 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.575 local terms energy: -164.862361 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -562.015619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.015619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.231852 (E_RNA) where: Base-Base interactions energy: -401.374 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.001 local terms energy: -160.856914 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -51.247 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: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -542.045690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.045690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.216407 (E_RNA) where: Base-Base interactions energy: -392.105 where: short stacking energy: -155.589 Base-Backbone interact. energy: -0.247 local terms energy: -150.559651 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -535.022513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.022513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.489937 (E_RNA) where: Base-Base interactions energy: -396.974 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.108 local terms energy: -138.407525 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -46.157 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: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -532.883794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.883794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.010410 (E_RNA) where: Base-Base interactions energy: -385.990 where: short stacking energy: -147.604 Base-Backbone interact. energy: -0.020 local terms energy: -146.999895 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -493.312805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.312805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.527204 (E_RNA) where: Base-Base interactions energy: -363.467 where: short stacking energy: -143.793 Base-Backbone interact. energy: -0.017 local terms energy: -132.042846 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -489.922222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.922222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.600444 (E_RNA) where: Base-Base interactions energy: -352.259 where: short stacking energy: -130.379 Base-Backbone interact. energy: -1.247 local terms energy: -137.094046 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -418.612296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.612296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.725774 (E_RNA) where: Base-Base interactions energy: -311.300 where: short stacking energy: -113.494 Base-Backbone interact. energy: -0.467 local terms energy: -107.959285 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -28.330 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: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -355.259817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.259817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.535491 (E_RNA) where: Base-Base interactions energy: -258.871 where: short stacking energy: -100.256 Base-Backbone interact. energy: 1.049 local terms energy: -110.712670 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 13.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -567.975496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.975496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.435426 (E_RNA) where: Base-Base interactions energy: -405.389 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.005 local terms energy: -163.041385 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -47.241 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: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -565.185389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.185389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.483141 (E_RNA) where: Base-Base interactions energy: -403.270 where: short stacking energy: -160.916 Base-Backbone interact. energy: -0.296 local terms energy: -162.749951 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -549.535192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.535192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.799880 (E_RNA) where: Base-Base interactions energy: -392.577 where: short stacking energy: -150.635 Base-Backbone interact. energy: -0.021 local terms energy: -157.201932 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -43.682 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: 52 Temperature: 1.050000 Total energy: -558.484527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.484527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.847695 (E_RNA) where: Base-Base interactions energy: -408.153 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.000 local terms energy: -151.070543 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -533.075199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.075199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.310308 (E_RNA) where: Base-Base interactions energy: -384.175 where: short stacking energy: -154.466 Base-Backbone interact. energy: -0.102 local terms energy: -149.033352 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -530.549233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.549233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.226394 (E_RNA) where: Base-Base interactions energy: -387.014 where: short stacking energy: -149.133 Base-Backbone interact. energy: -0.036 local terms energy: -144.175897 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -490.473536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.473536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.797832 (E_RNA) where: Base-Base interactions energy: -358.254 where: short stacking energy: -148.788 Base-Backbone interact. energy: 2.071 local terms energy: -135.615271 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -40.668 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: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -501.448482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.448482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.055367 (E_RNA) where: Base-Base interactions energy: -363.698 where: short stacking energy: -138.053 Base-Backbone interact. energy: 1.086 local terms energy: -139.443678 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -429.822832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.822832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.664794 (E_RNA) where: Base-Base interactions energy: -319.761 where: short stacking energy: -117.820 Base-Backbone interact. energy: -1.307 local terms energy: -113.596736 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -27.760 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -357.047280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.047280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.269450 (E_RNA) where: Base-Base interactions energy: -257.510 where: short stacking energy: -92.218 Base-Backbone interact. energy: -0.162 local terms energy: -111.596509 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 12.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -560.427321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.427321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.555128 (E_RNA) where: Base-Base interactions energy: -400.287 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.005 local terms energy: -161.060089 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -574.658332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.658332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.938006 (E_RNA) where: Base-Base interactions energy: -411.758 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.122 local terms energy: -163.058484 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -542.665049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.665049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.933124 (E_RNA) where: Base-Base interactions energy: -388.833 where: short stacking energy: -150.369 Base-Backbone interact. energy: -0.292 local terms energy: -154.408557 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -541.149688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.149688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.327697 (E_RNA) where: Base-Base interactions energy: -401.610 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.169 local terms energy: -139.547902 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -547.485568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.485568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.588349 (E_RNA) where: Base-Base interactions energy: -402.335 where: short stacking energy: -155.473 Base-Backbone interact. energy: 0.922 local terms energy: -146.175159 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -47.028 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: 53 Temperature: 1.150000 Total energy: -520.878518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.878518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.262668 (E_RNA) where: Base-Base interactions energy: -380.539 where: short stacking energy: -143.158 Base-Backbone interact. energy: -0.016 local terms energy: -140.707460 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -493.004031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.004031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.188055 (E_RNA) where: Base-Base interactions energy: -354.074 where: short stacking energy: -134.848 Base-Backbone interact. energy: 0.719 local terms energy: -139.832550 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -512.434912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.434912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.269382 (E_RNA) where: Base-Base interactions energy: -362.706 where: short stacking energy: -145.931 Base-Backbone interact. energy: -0.044 local terms energy: -150.518814 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -50.398 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: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -456.825891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.825891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.310336 (E_RNA) where: Base-Base interactions energy: -338.159 where: short stacking energy: -121.077 Base-Backbone interact. energy: -0.855 local terms energy: -124.296144 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -360.685888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.685888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.706272 (E_RNA) where: Base-Base interactions energy: -280.341 where: short stacking energy: -91.860 Base-Backbone interact. energy: 0.037 local terms energy: -85.402606 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 5.020 (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: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -580.952026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.952026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.269360 (E_RNA) where: Base-Base interactions energy: -413.142 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.028 local terms energy: -168.099460 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -555.109402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.109402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.414568 (E_RNA) where: Base-Base interactions energy: -395.923 where: short stacking energy: -152.150 Base-Backbone interact. energy: -0.043 local terms energy: -159.448290 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -572.873716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.873716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.989880 (E_RNA) where: Base-Base interactions energy: -411.465 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.014 local terms energy: -161.511093 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -50.714 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: 54 Temperature: 1.050000 Total energy: -561.925257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.925257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.060148 (E_RNA) where: Base-Base interactions energy: -402.878 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.127 local terms energy: -159.054276 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -50.216 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: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -538.772710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.772710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.944692 (E_RNA) where: Base-Base interactions energy: -385.995 where: short stacking energy: -151.843 Base-Backbone interact. energy: -0.008 local terms energy: -153.647707 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -516.002585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.002585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.649568 (E_RNA) where: Base-Base interactions energy: -375.392 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.007 local terms energy: -141.250521 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -44.206 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: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -517.224910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.224910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.167509 (E_RNA) where: Base-Base interactions energy: -381.234 where: short stacking energy: -146.585 Base-Backbone interact. energy: -0.001 local terms energy: -136.931952 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -47.289 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: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -479.392821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.392821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.429180 (E_RNA) where: Base-Base interactions energy: -348.775 where: short stacking energy: -126.998 Base-Backbone interact. energy: 0.920 local terms energy: -132.574079 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -462.846129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.846129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.995460 (E_RNA) where: Base-Base interactions energy: -340.654 where: short stacking energy: -124.258 Base-Backbone interact. energy: 0.793 local terms energy: -125.133942 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -365.373767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.373767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.597647 (E_RNA) where: Base-Base interactions energy: -272.794 where: short stacking energy: -97.257 Base-Backbone interact. energy: -0.021 local terms energy: -107.781903 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 15.224 (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: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -573.564482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.564482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.613217 (E_RNA) where: Base-Base interactions energy: -412.363 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.001 local terms energy: -161.249152 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -49.153 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: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -565.839439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.839439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.135243 (E_RNA) where: Base-Base interactions energy: -399.418 where: short stacking energy: -152.311 Base-Backbone interact. energy: -0.001 local terms energy: -167.322302 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -554.102752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.102752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.269172 (E_RNA) where: Base-Base interactions energy: -402.322 where: short stacking energy: -153.794 Base-Backbone interact. energy: -0.004 local terms energy: -152.521197 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -546.444893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.444893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.600142 (E_RNA) where: Base-Base interactions energy: -397.840 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.049 local terms energy: -148.710921 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -46.830 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: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -535.546346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.546346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.889871 (E_RNA) where: Base-Base interactions energy: -382.141 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.001 local terms energy: -153.747709 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -531.804179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.804179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.286659 (E_RNA) where: Base-Base interactions energy: -396.980 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.236 local terms energy: -136.034907 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -507.059687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.059687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.116958 (E_RNA) where: Base-Base interactions energy: -372.384 where: short stacking energy: -139.028 Base-Backbone interact. energy: -0.012 local terms energy: -134.721163 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -459.569073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.569073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.140250 (E_RNA) where: Base-Base interactions energy: -322.838 where: short stacking energy: -121.760 Base-Backbone interact. energy: -2.126 local terms energy: -135.175662 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -38.305 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: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -444.073135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.073135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.045922 (E_RNA) where: Base-Base interactions energy: -337.169 where: short stacking energy: -129.717 Base-Backbone interact. energy: -0.744 local terms energy: -109.133821 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -34.480 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: 55 Temperature: 1.350000 Total energy: -368.274788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.274788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.747020 (E_RNA) where: Base-Base interactions energy: -268.710 where: short stacking energy: -95.143 Base-Backbone interact. energy: 0.917 local terms energy: -108.953505 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 8.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -558.401414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.401414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.524768 (E_RNA) where: Base-Base interactions energy: -399.125 where: short stacking energy: -156.881 Base-Backbone interact. energy: -0.059 local terms energy: -159.341146 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -46.009 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: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -573.143239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.143239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.286210 (E_RNA) where: Base-Base interactions energy: -411.009 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.011 local terms energy: -162.266420 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -48.282 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: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -552.968676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.968676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.122201 (E_RNA) where: Base-Base interactions energy: -404.122 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.003 local terms energy: -148.997132 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -557.591942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.591942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.152572 (E_RNA) where: Base-Base interactions energy: -405.034 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.010 local terms energy: -153.108585 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -50.032 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: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -537.771021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.771021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.040175 (E_RNA) where: Base-Base interactions energy: -390.742 where: short stacking energy: -149.833 Base-Backbone interact. energy: -0.015 local terms energy: -147.283116 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -44.519 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: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -539.155406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.155406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.250025 (E_RNA) where: Base-Base interactions energy: -386.282 where: short stacking energy: -151.073 Base-Backbone interact. energy: 1.284 local terms energy: -154.251372 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -45.410 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: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -506.788622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.788622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.101333 (E_RNA) where: Base-Base interactions energy: -377.200 where: short stacking energy: -153.465 Base-Backbone interact. energy: -0.048 local terms energy: -129.853338 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -46.626 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: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -475.718874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.718874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.987090 (E_RNA) where: Base-Base interactions energy: -356.365 where: short stacking energy: -128.392 Base-Backbone interact. energy: -1.139 local terms energy: -118.483312 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -34.611 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: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -465.735756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.735756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.502129 (E_RNA) where: Base-Base interactions energy: -342.115 where: short stacking energy: -122.979 Base-Backbone interact. energy: 0.135 local terms energy: -124.521681 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -35.747 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: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -363.755153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.755153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.851052 (E_RNA) where: Base-Base interactions energy: -255.856 where: short stacking energy: -87.372 Base-Backbone interact. energy: -0.047 local terms energy: -114.947243 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 7.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -568.152453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.152453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.203995 (E_RNA) where: Base-Base interactions energy: -402.842 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.044 local terms energy: -165.317553 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.052 (S_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: 57 Temperature: 0.950000 Total energy: -560.534392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.534392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.779730 (E_RNA) where: Base-Base interactions energy: -399.397 where: short stacking energy: -155.741 Base-Backbone interact. energy: -0.003 local terms energy: -161.824789 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -555.191291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.191291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.313327 (E_RNA) where: Base-Base interactions energy: -406.936 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.040 local terms energy: -148.337129 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -544.292143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.292143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.769252 (E_RNA) where: Base-Base interactions energy: -395.077 where: short stacking energy: -152.753 Base-Backbone interact. energy: -0.046 local terms energy: -149.645875 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -50.724 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: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -550.674458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.674458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.923896 (E_RNA) where: Base-Base interactions energy: -402.570 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.004 local terms energy: -149.451417 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -551.795529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.795529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.034176 (E_RNA) where: Base-Base interactions energy: -392.178 where: short stacking energy: -156.122 Base-Backbone interact. energy: 0.779 local terms energy: -160.635264 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -507.985447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.985447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.279851 (E_RNA) where: Base-Base interactions energy: -365.537 where: short stacking energy: -133.898 Base-Backbone interact. energy: -0.084 local terms energy: -142.658153 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -469.987025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.987025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.500349 (E_RNA) where: Base-Base interactions energy: -348.353 where: short stacking energy: -121.851 Base-Backbone interact. energy: -0.812 local terms energy: -121.335038 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -32.339 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: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -454.261296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.261296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.524510 (E_RNA) where: Base-Base interactions energy: -327.890 where: short stacking energy: -123.120 Base-Backbone interact. energy: -0.430 local terms energy: -130.272729 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -352.328086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.328086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.224702 (E_RNA) where: Base-Base interactions energy: -253.975 where: short stacking energy: -93.078 Base-Backbone interact. energy: -0.477 local terms energy: -109.772272 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -20.032 Dist. restrs. and SS energy: 11.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -581.706249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.706249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.146364 (E_RNA) where: Base-Base interactions energy: -413.439 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.027 local terms energy: -168.679790 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -561.802027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.802027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.030519 (E_RNA) where: Base-Base interactions energy: -401.334 where: short stacking energy: -160.917 Base-Backbone interact. energy: -0.004 local terms energy: -160.692396 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -47.036 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: 58 Temperature: 1.000000 Total energy: -551.207746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.207746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.356836 (E_RNA) where: Base-Base interactions energy: -406.802 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.270 local terms energy: -144.285527 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -560.131649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.131649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.279743 (E_RNA) where: Base-Base interactions energy: -399.155 where: short stacking energy: -151.676 Base-Backbone interact. energy: -0.029 local terms energy: -161.625052 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -541.717488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.717488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.089615 (E_RNA) where: Base-Base interactions energy: -397.006 where: short stacking energy: -157.828 Base-Backbone interact. energy: -0.001 local terms energy: -145.588747 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -532.657379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.657379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.998031 (E_RNA) where: Base-Base interactions energy: -390.610 where: short stacking energy: -155.376 Base-Backbone interact. energy: 0.250 local terms energy: -143.714746 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -515.809673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.809673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.247242 (E_RNA) where: Base-Base interactions energy: -372.464 where: short stacking energy: -146.070 Base-Backbone interact. energy: -0.010 local terms energy: -143.773271 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -472.096087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.096087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.707916 (E_RNA) where: Base-Base interactions energy: -333.799 where: short stacking energy: -124.290 Base-Backbone interact. energy: 0.165 local terms energy: -139.073971 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -456.312902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.312902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.927520 (E_RNA) where: Base-Base interactions energy: -334.059 where: short stacking energy: -120.568 Base-Backbone interact. energy: -1.410 local terms energy: -125.520042 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -383.160858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.160858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.233274 (E_RNA) where: Base-Base interactions energy: -278.585 where: short stacking energy: -102.733 Base-Backbone interact. energy: -0.206 local terms energy: -110.442666 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -566.448786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.448786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.659799 (E_RNA) where: Base-Base interactions energy: -412.209 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.001 local terms energy: -155.864847 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -564.504121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.504121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.753559 (E_RNA) where: Base-Base interactions energy: -403.304 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.043 local terms energy: -161.406162 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -49.863 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: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -555.527698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.527698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.886374 (E_RNA) where: Base-Base interactions energy: -410.673 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.284 local terms energy: -144.929416 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -558.547592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.547592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.740127 (E_RNA) where: Base-Base interactions energy: -398.748 where: short stacking energy: -157.814 Base-Backbone interact. energy: -0.002 local terms energy: -159.990571 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -539.343381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.343381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.791922 (E_RNA) where: Base-Base interactions energy: -388.305 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.042 local terms energy: -151.445409 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -528.016862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.016862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.161453 (E_RNA) where: Base-Base interactions energy: -383.900 where: short stacking energy: -145.978 Base-Backbone interact. energy: 0.291 local terms energy: -144.553000 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -42.305 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: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -528.519192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.519192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.694974 (E_RNA) where: Base-Base interactions energy: -390.110 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.000 local terms energy: -138.584299 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -482.525834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.525834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.439904 (E_RNA) where: Base-Base interactions energy: -345.707 where: short stacking energy: -133.243 Base-Backbone interact. energy: 0.146 local terms energy: -137.878888 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -36.404 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: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -451.262075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.262075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.086881 (E_RNA) where: Base-Base interactions energy: -326.928 where: short stacking energy: -123.093 Base-Backbone interact. energy: -1.274 local terms energy: -129.689642 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -358.373917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.373917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.872757 (E_RNA) where: Base-Base interactions energy: -265.184 where: short stacking energy: -88.190 Base-Backbone interact. energy: -0.243 local terms energy: -99.445396 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -575.403071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.403071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.081830 (E_RNA) where: Base-Base interactions energy: -409.812 where: short stacking energy: -159.263 Base-Backbone interact. energy: -0.001 local terms energy: -166.269184 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -47.046 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: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -562.509238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.509238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.667775 (E_RNA) where: Base-Base interactions energy: -408.164 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.042 local terms energy: -155.232793 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -559.842169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.842169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.014302 (E_RNA) where: Base-Base interactions energy: -400.325 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.001 local terms energy: -159.688507 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -48.469 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -547.464490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.464490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.097832 (E_RNA) where: Base-Base interactions energy: -399.219 where: short stacking energy: -159.166 Base-Backbone interact. energy: -0.001 local terms energy: -148.877688 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -542.158287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.158287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.399961 (E_RNA) where: Base-Base interactions energy: -398.542 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.149 local terms energy: -143.709038 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -44.420 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: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -542.168500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.168500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.663692 (E_RNA) where: Base-Base interactions energy: -389.763 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.126 local terms energy: -153.007127 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -510.648918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.648918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.306343 (E_RNA) where: Base-Base interactions energy: -375.918 where: short stacking energy: -146.062 Base-Backbone interact. energy: -0.003 local terms energy: -137.036389 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -460.661713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.661713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.482746 (E_RNA) where: Base-Base interactions energy: -332.980 where: short stacking energy: -125.459 Base-Backbone interact. energy: -0.088 local terms energy: -135.414610 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -468.664910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.664910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.389529 (E_RNA) where: Base-Base interactions energy: -348.761 where: short stacking energy: -127.991 Base-Backbone interact. energy: 1.211 local terms energy: -122.606284 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -379.702399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.702399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.925849 (E_RNA) where: Base-Base interactions energy: -293.737 where: short stacking energy: -101.670 Base-Backbone interact. energy: -0.150 local terms energy: -91.038986 where: bonds (distance) C4'-P energy: -11.239 bonds (distance) P-C4' energy: -11.093 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -566.546419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.546419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.710959 (E_RNA) where: Base-Base interactions energy: -399.208 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.000 local terms energy: -167.502296 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -563.613531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.613531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.861178 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.001 local terms energy: -160.363344 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -560.440835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.440835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.752912 (E_RNA) where: Base-Base interactions energy: -404.334 where: short stacking energy: -159.876 Base-Backbone interact. energy: -0.004 local terms energy: -156.415048 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -47.361 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: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -547.611850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.611850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.786688 (E_RNA) where: Base-Base interactions energy: -391.716 where: short stacking energy: -151.320 Base-Backbone interact. energy: -0.005 local terms energy: -156.065565 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -545.370111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.370111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.862119 (E_RNA) where: Base-Base interactions energy: -394.170 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.003 local terms energy: -151.689261 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -47.211 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: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -522.877170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.877170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.298351 (E_RNA) where: Base-Base interactions energy: -387.752 where: short stacking energy: -149.937 Base-Backbone interact. energy: -0.111 local terms energy: -136.658877 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -521.897489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.897489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.185236 (E_RNA) where: Base-Base interactions energy: -378.202 where: short stacking energy: -150.435 Base-Backbone interact. energy: -0.256 local terms energy: -143.726304 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -468.698311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.698311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.197356 (E_RNA) where: Base-Base interactions energy: -349.438 where: short stacking energy: -127.158 Base-Backbone interact. energy: 1.065 local terms energy: -122.836456 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -459.461829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.461829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.297134 (E_RNA) where: Base-Base interactions energy: -338.329 where: short stacking energy: -131.358 Base-Backbone interact. energy: -0.979 local terms energy: -121.988932 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -410.171458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.171458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.402486 (E_RNA) where: Base-Base interactions energy: -303.246 where: short stacking energy: -116.116 Base-Backbone interact. energy: -0.343 local terms energy: -116.813640 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 10.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -572.312470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.312470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.496485 (E_RNA) where: Base-Base interactions energy: -407.007 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.005 local terms energy: -165.484799 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -49.921 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: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -562.824862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.824862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.308417 (E_RNA) where: Base-Base interactions energy: -405.446 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.000 local terms energy: -157.862417 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.028 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: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -567.009163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.009163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.456847 (E_RNA) where: Base-Base interactions energy: -398.334 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.213 local terms energy: -168.910017 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -47.520 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: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -547.617328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.617328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.348240 (E_RNA) where: Base-Base interactions energy: -389.030 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.140 local terms energy: -159.179075 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -48.634 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: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -543.445276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.445276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.688933 (E_RNA) where: Base-Base interactions energy: -398.568 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.008 local terms energy: -145.113294 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -44.761 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: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -515.792076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.792076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.779370 (E_RNA) where: Base-Base interactions energy: -379.259 where: short stacking energy: -154.942 Base-Backbone interact. energy: -0.274 local terms energy: -137.246912 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -42.072 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: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -524.668434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.668434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.892495 (E_RNA) where: Base-Base interactions energy: -382.865 where: short stacking energy: -150.284 Base-Backbone interact. energy: -0.053 local terms energy: -142.118305 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -460.806115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.806115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.724053 (E_RNA) where: Base-Base interactions energy: -347.712 where: short stacking energy: -129.779 Base-Backbone interact. energy: -0.710 local terms energy: -115.302857 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -462.416267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.416267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.329849 (E_RNA) where: Base-Base interactions energy: -332.927 where: short stacking energy: -120.890 Base-Backbone interact. energy: -0.272 local terms energy: -130.130648 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -34.976 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: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -379.697293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.697293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.622837 (E_RNA) where: Base-Base interactions energy: -278.354 where: short stacking energy: -113.581 Base-Backbone interact. energy: 1.074 local terms energy: -109.342942 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -564.958128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.958128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.260475 (E_RNA) where: Base-Base interactions energy: -408.083 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.110 local terms energy: -157.067615 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -573.818144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.818144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.945208 (E_RNA) where: Base-Base interactions energy: -411.293 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.002 local terms energy: -162.650532 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -51.522 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: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -547.173081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.173081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.523554 (E_RNA) where: Base-Base interactions energy: -399.676 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.002 local terms energy: -147.845171 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -549.567213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.567213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.757728 (E_RNA) where: Base-Base interactions energy: -392.388 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.001 local terms energy: -157.369017 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.112 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: 63 Temperature: 1.100000 Total energy: -537.999315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.999315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.296471 (E_RNA) where: Base-Base interactions energy: -390.888 where: short stacking energy: -153.415 Base-Backbone interact. energy: -0.020 local terms energy: -147.388594 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -48.322 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: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -528.218216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.218216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.473124 (E_RNA) where: Base-Base interactions energy: -386.299 where: short stacking energy: -145.781 Base-Backbone interact. energy: -0.025 local terms energy: -142.149429 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -522.661197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.661197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.878326 (E_RNA) where: Base-Base interactions energy: -380.679 where: short stacking energy: -141.209 Base-Backbone interact. energy: 0.244 local terms energy: -142.443830 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -461.966720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.966720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.835886 (E_RNA) where: Base-Base interactions energy: -339.364 where: short stacking energy: -123.230 Base-Backbone interact. energy: 0.358 local terms energy: -123.830005 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -481.319395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.319395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.580067 (E_RNA) where: Base-Base interactions energy: -349.450 where: short stacking energy: -129.431 Base-Backbone interact. energy: 0.290 local terms energy: -132.420175 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -31.904 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: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -413.985576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.985576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.872337 (E_RNA) where: Base-Base interactions energy: -308.817 where: short stacking energy: -107.559 Base-Backbone interact. energy: -0.415 local terms energy: -105.640335 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -30.333 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: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -569.209332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.209332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.451249 (E_RNA) where: Base-Base interactions energy: -413.364 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.002 local terms energy: -156.084874 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -49.120 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: 64 Temperature: 0.950000 Total energy: -563.165271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.165271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.444706 (E_RNA) where: Base-Base interactions energy: -407.724 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.032 local terms energy: -155.689204 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -50.206 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: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -548.903306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.903306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.041621 (E_RNA) where: Base-Base interactions energy: -403.357 where: short stacking energy: -153.599 Base-Backbone interact. energy: -0.013 local terms energy: -146.214361 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -557.244544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.244544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.606899 (E_RNA) where: Base-Base interactions energy: -398.871 where: short stacking energy: -160.031 Base-Backbone interact. energy: 1.675 local terms energy: -160.411239 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -49.514 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: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -542.676980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.676980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.761607 (E_RNA) where: Base-Base interactions energy: -392.203 where: short stacking energy: -155.725 Base-Backbone interact. energy: 0.048 local terms energy: -152.923131 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.317 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -528.073560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.073560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.451719 (E_RNA) where: Base-Base interactions energy: -378.515 where: short stacking energy: -139.727 Base-Backbone interact. energy: -0.025 local terms energy: -149.911933 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -50.264 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: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -521.092230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.092230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.094551 (E_RNA) where: Base-Base interactions energy: -377.647 where: short stacking energy: -140.756 Base-Backbone interact. energy: -0.042 local terms energy: -144.503004 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -480.256493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.256493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.036700 (E_RNA) where: Base-Base interactions energy: -353.225 where: short stacking energy: -138.743 Base-Backbone interact. energy: 0.625 local terms energy: -128.436852 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -477.623475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.623475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.338651 (E_RNA) where: Base-Base interactions energy: -350.117 where: short stacking energy: -130.052 Base-Backbone interact. energy: 0.190 local terms energy: -128.412082 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -37.256 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: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -386.722153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.722153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.419932 (E_RNA) where: Base-Base interactions energy: -285.743 where: short stacking energy: -99.725 Base-Backbone interact. energy: -0.018 local terms energy: -104.659297 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -572.698323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.698323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.982020 (E_RNA) where: Base-Base interactions energy: -402.849 where: short stacking energy: -157.524 Base-Backbone interact. energy: -0.001 local terms energy: -170.132871 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -48.659 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: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -560.770833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.770833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.073144 (E_RNA) where: Base-Base interactions energy: -406.283 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.021 local terms energy: -155.000439 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -571.785999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.785999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.205839 (E_RNA) where: Base-Base interactions energy: -405.851 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.067 local terms energy: -166.288193 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -548.745048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.745048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.973480 (E_RNA) where: Base-Base interactions energy: -393.224 where: short stacking energy: -149.987 Base-Backbone interact. energy: -0.178 local terms energy: -155.571900 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -546.171093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.171093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.572222 (E_RNA) where: Base-Base interactions energy: -396.922 where: short stacking energy: -152.448 Base-Backbone interact. energy: -0.008 local terms energy: -149.642896 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -536.490463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.490463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.884603 (E_RNA) where: Base-Base interactions energy: -389.172 where: short stacking energy: -152.093 Base-Backbone interact. energy: -0.033 local terms energy: -147.679040 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -515.687072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.687072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.025973 (E_RNA) where: Base-Base interactions energy: -372.018 where: short stacking energy: -142.299 Base-Backbone interact. energy: -0.070 local terms energy: -145.294267 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -479.630056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.630056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.606206 (E_RNA) where: Base-Base interactions energy: -357.499 where: short stacking energy: -135.109 Base-Backbone interact. energy: 2.849 local terms energy: -125.955839 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -473.314489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.314489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.558453 (E_RNA) where: Base-Base interactions energy: -336.991 where: short stacking energy: -127.257 Base-Backbone interact. energy: -1.306 local terms energy: -138.484372 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -412.294091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.294091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.521916 (E_RNA) where: Base-Base interactions energy: -306.185 where: short stacking energy: -99.976 Base-Backbone interact. energy: 0.827 local terms energy: -111.164029 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -28.955 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -580.717271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.717271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.877978 (E_RNA) where: Base-Base interactions energy: -412.604 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.002 local terms energy: -168.324415 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -566.086076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.086076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.372533 (E_RNA) where: Base-Base interactions energy: -406.813 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.001 local terms energy: -159.558759 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -555.416848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.416848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.830532 (E_RNA) where: Base-Base interactions energy: -401.334 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.027 local terms energy: -154.717166 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -549.721000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.721000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.842673 (E_RNA) where: Base-Base interactions energy: -402.519 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.002 local terms energy: -147.322022 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -541.676970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.676970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.044424 (E_RNA) where: Base-Base interactions energy: -389.493 where: short stacking energy: -152.203 Base-Backbone interact. energy: -0.001 local terms energy: -152.550591 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -539.269473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.269473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.660636 (E_RNA) where: Base-Base interactions energy: -383.278 where: short stacking energy: -155.508 Base-Backbone interact. energy: -0.002 local terms energy: -156.380560 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -48.114 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: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -462.861196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.861196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.342224 (E_RNA) where: Base-Base interactions energy: -344.107 where: short stacking energy: -123.161 Base-Backbone interact. energy: 0.909 local terms energy: -120.144632 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -32.615 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: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -508.852713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.852713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.055271 (E_RNA) where: Base-Base interactions energy: -365.493 where: short stacking energy: -139.532 Base-Backbone interact. energy: -0.063 local terms energy: -143.499307 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -46.870 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: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -459.449758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.449758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.943936 (E_RNA) where: Base-Base interactions energy: -345.413 where: short stacking energy: -132.527 Base-Backbone interact. energy: 1.025 local terms energy: -119.555635 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -424.062022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.062022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.452314 (E_RNA) where: Base-Base interactions energy: -313.244 where: short stacking energy: -112.668 Base-Backbone interact. energy: -0.084 local terms energy: -115.124291 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -567.126601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.126601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.686039 (E_RNA) where: Base-Base interactions energy: -399.906 where: short stacking energy: -153.032 Base-Backbone interact. energy: -0.531 local terms energy: -167.248690 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -47.515 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: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -564.116145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.116145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.153671 (E_RNA) where: Base-Base interactions energy: -401.111 where: short stacking energy: -155.486 Base-Backbone interact. energy: -0.006 local terms energy: -164.294096 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -552.312921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.312921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.572449 (E_RNA) where: Base-Base interactions energy: -400.773 where: short stacking energy: -155.682 Base-Backbone interact. energy: -0.042 local terms energy: -151.756588 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -45.015 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: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -546.608135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.608135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.700777 (E_RNA) where: Base-Base interactions energy: -397.723 where: short stacking energy: -155.896 Base-Backbone interact. energy: -0.007 local terms energy: -148.970407 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -44.293 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: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -537.757854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.757854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.914514 (E_RNA) where: Base-Base interactions energy: -386.166 where: short stacking energy: -148.756 Base-Backbone interact. energy: -0.035 local terms energy: -151.965701 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -525.469194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.469194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.890310 (E_RNA) where: Base-Base interactions energy: -381.267 where: short stacking energy: -147.002 Base-Backbone interact. energy: -0.184 local terms energy: -144.439844 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -459.757926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.757926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.031506 (E_RNA) where: Base-Base interactions energy: -335.141 where: short stacking energy: -124.620 Base-Backbone interact. energy: -0.598 local terms energy: -125.292718 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -32.883 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: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -511.197736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.197736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.616406 (E_RNA) where: Base-Base interactions energy: -383.971 where: short stacking energy: -149.100 Base-Backbone interact. energy: -0.027 local terms energy: -128.353048 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -459.563448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.563448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.196703 (E_RNA) where: Base-Base interactions energy: -327.173 where: short stacking energy: -119.273 Base-Backbone interact. energy: -0.045 local terms energy: -137.149689 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -426.992528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.992528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.712404 (E_RNA) where: Base-Base interactions energy: -315.905 where: short stacking energy: -110.058 Base-Backbone interact. energy: -0.186 local terms energy: -116.621235 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 5.720 (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: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -573.697499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.697499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.783722 (E_RNA) where: Base-Base interactions energy: -411.994 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.003 local terms energy: -161.786824 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -567.414697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.414697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.674563 (E_RNA) where: Base-Base interactions energy: -397.150 where: short stacking energy: -158.504 Base-Backbone interact. energy: 0.481 local terms energy: -171.006052 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -52.214 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: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -561.453429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.453429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.783914 (E_RNA) where: Base-Base interactions energy: -412.269 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.008 local terms energy: -149.506538 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -50.172 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: 68 Temperature: 1.050000 Total energy: -548.775982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.775982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.197052 (E_RNA) where: Base-Base interactions energy: -388.634 where: short stacking energy: -154.843 Base-Backbone interact. energy: -0.156 local terms energy: -160.406984 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -47.814 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: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -537.588701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.588701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.852989 (E_RNA) where: Base-Base interactions energy: -386.711 where: short stacking energy: -147.800 Base-Backbone interact. energy: -0.440 local terms energy: -151.611057 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -532.344624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.344624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.364640 (E_RNA) where: Base-Base interactions energy: -387.388 where: short stacking energy: -145.674 Base-Backbone interact. energy: -0.174 local terms energy: -145.802158 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -519.189535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.189535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.818020 (E_RNA) where: Base-Base interactions energy: -382.262 where: short stacking energy: -146.871 Base-Backbone interact. energy: 0.304 local terms energy: -138.399436 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -442.850625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.850625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.634156 (E_RNA) where: Base-Base interactions energy: -331.849 where: short stacking energy: -117.057 Base-Backbone interact. energy: -0.878 local terms energy: -110.906795 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -26.633 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: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -450.588696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.588696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.506402 (E_RNA) where: Base-Base interactions energy: -332.669 where: short stacking energy: -121.498 Base-Backbone interact. energy: 1.190 local terms energy: -120.892125 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -431.298959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.298959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.880522 (E_RNA) where: Base-Base interactions energy: -314.678 where: short stacking energy: -117.394 Base-Backbone interact. energy: -0.820 local terms energy: -118.382018 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 2.582 (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: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -574.794511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.794511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.243335 (E_RNA) where: Base-Base interactions energy: -410.668 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.221 local terms energy: -164.354288 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -50.708 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: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -569.015263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.015263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.169590 (E_RNA) where: Base-Base interactions energy: -407.082 where: short stacking energy: -162.526 Base-Backbone interact. energy: 0.104 local terms energy: -162.190819 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -560.628925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.628925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.705806 (E_RNA) where: Base-Base interactions energy: -407.906 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.282 local terms energy: -152.518507 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -45.830 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: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -557.960253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.960253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.400361 (E_RNA) where: Base-Base interactions energy: -402.503 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.000 local terms energy: -155.896587 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -51.751 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: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -536.720063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.720063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.057988 (E_RNA) where: Base-Base interactions energy: -380.039 where: short stacking energy: -145.943 Base-Backbone interact. energy: -0.001 local terms energy: -157.452755 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -44.203 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -528.240065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.240065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.046229 (E_RNA) where: Base-Base interactions energy: -385.738 where: short stacking energy: -155.254 Base-Backbone interact. energy: 0.596 local terms energy: -143.904140 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -46.250 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: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -521.807848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.807848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.158208 (E_RNA) where: Base-Base interactions energy: -391.374 where: short stacking energy: -156.228 Base-Backbone interact. energy: 0.223 local terms energy: -131.007584 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -468.128429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.128429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.350849 (E_RNA) where: Base-Base interactions energy: -339.865 where: short stacking energy: -132.789 Base-Backbone interact. energy: 1.061 local terms energy: -133.546824 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 4.222 (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: 69 Temperature: 1.300000 Total energy: -467.638823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.638823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.418483 (E_RNA) where: Base-Base interactions energy: -350.547 where: short stacking energy: -132.701 Base-Backbone interact. energy: 2.690 local terms energy: -120.561898 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -424.054677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.054677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.352785 (E_RNA) where: Base-Base interactions energy: -320.130 where: short stacking energy: -116.832 Base-Backbone interact. energy: -0.118 local terms energy: -106.104352 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -29.810 Dist. restrs. and SS energy: 2.298 (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: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -571.353052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.353052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.661604 (E_RNA) where: Base-Base interactions energy: -409.589 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.004 local terms energy: -162.069188 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -567.219103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.219103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.296734 (E_RNA) where: Base-Base interactions energy: -400.395 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.069 local terms energy: -166.832574 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -52.045 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: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -555.339241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.339241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.576801 (E_RNA) where: Base-Base interactions energy: -393.307 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.388 local terms energy: -161.882666 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -48.166 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: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -556.530556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.530556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.112570 (E_RNA) where: Base-Base interactions energy: -406.187 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.006 local terms energy: -150.919789 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -47.851 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: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -559.131617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.131617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.494848 (E_RNA) where: Base-Base interactions energy: -402.160 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.241 local terms energy: -157.093678 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -48.024 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: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -521.383481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.383481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.849010 (E_RNA) where: Base-Base interactions energy: -384.661 where: short stacking energy: -151.964 Base-Backbone interact. energy: -0.132 local terms energy: -137.056005 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -515.399674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.399674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.341875 (E_RNA) where: Base-Base interactions energy: -369.365 where: short stacking energy: -144.659 Base-Backbone interact. energy: -0.099 local terms energy: -146.877832 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -475.123297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.123297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.440098 (E_RNA) where: Base-Base interactions energy: -354.587 where: short stacking energy: -130.319 Base-Backbone interact. energy: -0.150 local terms energy: -120.703692 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -31.802 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: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -427.456186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.456186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.901210 (E_RNA) where: Base-Base interactions energy: -311.364 where: short stacking energy: -105.919 Base-Backbone interact. energy: -0.226 local terms energy: -121.311451 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 5.445 (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: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -459.576870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.576870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.435971 (E_RNA) where: Base-Base interactions energy: -344.608 where: short stacking energy: -130.353 Base-Backbone interact. energy: 4.482 local terms energy: -123.310571 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -572.047777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.047777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.201617 (E_RNA) where: Base-Base interactions energy: -411.803 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.001 local terms energy: -160.397691 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -573.119470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.119470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.519036 (E_RNA) where: Base-Base interactions energy: -412.586 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.004 local terms energy: -160.929252 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -557.538427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.538427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.554591 (E_RNA) where: Base-Base interactions energy: -406.320 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.041 local terms energy: -151.193192 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -44.832 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: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -557.653152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.653152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.126264 (E_RNA) where: Base-Base interactions energy: -402.757 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.000 local terms energy: -155.961316 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -545.234838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.234838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.384837 (E_RNA) where: Base-Base interactions energy: -386.720 where: short stacking energy: -153.691 Base-Backbone interact. energy: -0.007 local terms energy: -158.657096 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -518.908708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.908708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.210485 (E_RNA) where: Base-Base interactions energy: -374.011 where: short stacking energy: -141.335 Base-Backbone interact. energy: -0.107 local terms energy: -145.643190 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -504.697020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.697020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.947715 (E_RNA) where: Base-Base interactions energy: -368.425 where: short stacking energy: -132.558 Base-Backbone interact. energy: -0.596 local terms energy: -135.926463 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -42.267 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: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -470.289353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.289353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.119030 (E_RNA) where: Base-Base interactions energy: -347.906 where: short stacking energy: -131.043 Base-Backbone interact. energy: -0.446 local terms energy: -124.351344 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -511.817812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.817812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.205778 (E_RNA) where: Base-Base interactions energy: -374.975 where: short stacking energy: -151.792 Base-Backbone interact. energy: -0.091 local terms energy: -137.139937 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -447.752136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.752136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.530805 (E_RNA) where: Base-Base interactions energy: -329.663 where: short stacking energy: -115.033 Base-Backbone interact. energy: 1.644 local terms energy: -120.512207 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -32.591 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: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -581.469049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.469049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.756184 (E_RNA) where: Base-Base interactions energy: -412.663 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.007 local terms energy: -169.085903 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -571.763736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.763736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.918995 (E_RNA) where: Base-Base interactions energy: -407.057 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.001 local terms energy: -164.860946 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -558.896782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.896782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.139834 (E_RNA) where: Base-Base interactions energy: -401.858 where: short stacking energy: -158.817 Base-Backbone interact. energy: -0.085 local terms energy: -157.196444 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -47.443 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: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -558.102744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.102744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.478643 (E_RNA) where: Base-Base interactions energy: -405.768 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.008 local terms energy: -152.898742 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -550.397147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.397147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.293769 (E_RNA) where: Base-Base interactions energy: -393.971 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.003 local terms energy: -157.319734 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -527.435612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.435612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.598857 (E_RNA) where: Base-Base interactions energy: -381.974 where: short stacking energy: -147.793 Base-Backbone interact. energy: -0.171 local terms energy: -145.454705 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -41.889 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: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -507.785775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.785775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.744713 (E_RNA) where: Base-Base interactions energy: -365.453 where: short stacking energy: -145.211 Base-Backbone interact. energy: -1.197 local terms energy: -142.094806 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -463.106184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.106184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.346685 (E_RNA) where: Base-Base interactions energy: -339.645 where: short stacking energy: -125.430 Base-Backbone interact. energy: 0.955 local terms energy: -126.274604 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -445.781124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.781124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.655897 (E_RNA) where: Base-Base interactions energy: -336.866 where: short stacking energy: -127.183 Base-Backbone interact. energy: -1.086 local terms energy: -108.703857 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -32.909 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: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -496.149345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.149345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.634002 (E_RNA) where: Base-Base interactions energy: -364.356 where: short stacking energy: -135.677 Base-Backbone interact. energy: -0.769 local terms energy: -131.509157 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -45.000 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: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -572.767555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.767555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.909834 (E_RNA) where: Base-Base interactions energy: -409.164 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.042 local terms energy: -163.704356 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -570.789026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.789026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.818450 (E_RNA) where: Base-Base interactions energy: -414.817 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.004 local terms energy: -160.571959 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.575 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -552.196064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.196064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.347041 (E_RNA) where: Base-Base interactions energy: -400.263 where: short stacking energy: -158.574 Base-Backbone interact. energy: 0.809 local terms energy: -152.893270 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -558.006033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.006033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.311340 (E_RNA) where: Base-Base interactions energy: -394.540 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.043 local terms energy: -164.425367 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -561.134075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.134075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.331218 (E_RNA) where: Base-Base interactions energy: -399.579 where: short stacking energy: -161.726 Base-Backbone interact. energy: -0.175 local terms energy: -161.577467 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -47.304 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: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -528.591250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.591250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.622667 (E_RNA) where: Base-Base interactions energy: -386.701 where: short stacking energy: -146.913 Base-Backbone interact. energy: -0.024 local terms energy: -144.084147 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -531.475895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.475895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.800889 (E_RNA) where: Base-Base interactions energy: -382.396 where: short stacking energy: -145.506 Base-Backbone interact. energy: -0.082 local terms energy: -149.322602 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -44.511 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: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -470.237154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.237154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.854985 (E_RNA) where: Base-Base interactions energy: -345.329 where: short stacking energy: -125.146 Base-Backbone interact. energy: 0.659 local terms energy: -127.185566 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -466.966384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.966384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.451603 (E_RNA) where: Base-Base interactions energy: -355.315 where: short stacking energy: -126.579 Base-Backbone interact. energy: 2.191 local terms energy: -115.327612 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -35.757 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: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -496.602713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.602713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.081762 (E_RNA) where: Base-Base interactions energy: -363.305 where: short stacking energy: -137.578 Base-Backbone interact. energy: -0.005 local terms energy: -133.771776 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -42.684 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: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -568.142655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.142655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.250565 (E_RNA) where: Base-Base interactions energy: -403.644 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.003 local terms energy: -164.604135 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -564.337782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.337782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.824605 (E_RNA) where: Base-Base interactions energy: -404.282 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.162 local terms energy: -160.381242 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -48.245 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: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -558.862897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.862897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.101090 (E_RNA) where: Base-Base interactions energy: -400.760 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.041 local terms energy: -158.300030 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -544.759934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.759934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.101739 (E_RNA) where: Base-Base interactions energy: -393.682 where: short stacking energy: -155.698 Base-Backbone interact. energy: 1.948 local terms energy: -153.368049 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -44.820 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: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -532.807698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.807698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.315484 (E_RNA) where: Base-Base interactions energy: -376.592 where: short stacking energy: -144.493 Base-Backbone interact. energy: -0.002 local terms energy: -156.829921 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -534.492326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.492326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.915999 (E_RNA) where: Base-Base interactions energy: -386.714 where: short stacking energy: -153.006 Base-Backbone interact. energy: -0.441 local terms energy: -147.760949 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -45.191 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: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -525.405370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.405370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.039745 (E_RNA) where: Base-Base interactions energy: -379.432 where: short stacking energy: -142.154 Base-Backbone interact. energy: -0.363 local terms energy: -146.245282 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -41.942 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: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -462.664165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.664165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.532653 (E_RNA) where: Base-Base interactions energy: -325.253 where: short stacking energy: -123.157 Base-Backbone interact. energy: -0.382 local terms energy: -138.391201 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -499.632766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.632766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.149297 (E_RNA) where: Base-Base interactions energy: -363.977 where: short stacking energy: -138.186 Base-Backbone interact. energy: -0.104 local terms energy: -136.068206 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -42.420 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: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -445.550523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.550523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.964685 (E_RNA) where: Base-Base interactions energy: -330.164 where: short stacking energy: -117.778 Base-Backbone interact. energy: 0.239 local terms energy: -117.039518 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -31.799 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -570.801043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.801043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.079972 (E_RNA) where: Base-Base interactions energy: -403.485 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.413 local terms energy: -167.182109 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.946 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: 75 Temperature: 0.950000 Total energy: -557.795637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.795637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.048676 (E_RNA) where: Base-Base interactions energy: -400.177 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.008 local terms energy: -157.864230 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -568.427907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.427907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.938244 (E_RNA) where: Base-Base interactions energy: -405.226 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.038 local terms energy: -163.675093 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -543.035407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.035407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.448244 (E_RNA) where: Base-Base interactions energy: -391.444 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.014 local terms energy: -151.990851 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -48.545 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: 75 Temperature: 1.100000 Total energy: -531.916412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.916412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.351693 (E_RNA) where: Base-Base interactions energy: -390.179 where: short stacking energy: -152.551 Base-Backbone interact. energy: -0.020 local terms energy: -142.152712 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -44.309 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: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -534.774423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.774423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.275893 (E_RNA) where: Base-Base interactions energy: -388.434 where: short stacking energy: -151.390 Base-Backbone interact. energy: -0.001 local terms energy: -147.975461 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -522.493966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.493966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.222647 (E_RNA) where: Base-Base interactions energy: -387.475 where: short stacking energy: -152.928 Base-Backbone interact. energy: -0.007 local terms energy: -135.740868 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -507.239638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.239638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.705543 (E_RNA) where: Base-Base interactions energy: -373.516 where: short stacking energy: -144.887 Base-Backbone interact. energy: -0.047 local terms energy: -134.142401 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -42.798 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: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -459.063375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.063375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.323563 (E_RNA) where: Base-Base interactions energy: -340.266 where: short stacking energy: -129.572 Base-Backbone interact. energy: 8.005 local terms energy: -128.097534 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -428.059813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.059813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.108582 (E_RNA) where: Base-Base interactions energy: -322.575 where: short stacking energy: -112.838 Base-Backbone interact. energy: -0.151 local terms energy: -113.382634 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: 8.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -572.233458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.233458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.301749 (E_RNA) where: Base-Base interactions energy: -413.773 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.002 local terms energy: -158.527218 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -48.427 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: 76 Temperature: 0.950000 Total energy: -567.995442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.995442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.154724 (E_RNA) where: Base-Base interactions energy: -409.428 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.004 local terms energy: -158.722269 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -47.855 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: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -554.417051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.417051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.486123 (E_RNA) where: Base-Base interactions energy: -399.449 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.002 local terms energy: -156.591834 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -536.026487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.026487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.299070 (E_RNA) where: Base-Base interactions energy: -392.784 where: short stacking energy: -151.380 Base-Backbone interact. energy: -0.001 local terms energy: -143.513924 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -537.070378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.070378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.265757 (E_RNA) where: Base-Base interactions energy: -390.492 where: short stacking energy: -153.263 Base-Backbone interact. energy: -0.245 local terms energy: -146.529048 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -535.739510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.739510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.013434 (E_RNA) where: Base-Base interactions energy: -392.966 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.245 local terms energy: -142.802658 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -525.589489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.589489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.871739 (E_RNA) where: Base-Base interactions energy: -378.954 where: short stacking energy: -143.373 Base-Backbone interact. energy: -0.001 local terms energy: -146.916403 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -528.066743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.066743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.485585 (E_RNA) where: Base-Base interactions energy: -379.507 where: short stacking energy: -152.590 Base-Backbone interact. energy: -0.165 local terms energy: -148.813996 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -459.943293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.943293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.957633 (E_RNA) where: Base-Base interactions energy: -340.503 where: short stacking energy: -122.654 Base-Backbone interact. energy: 0.559 local terms energy: -121.014410 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -449.871587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.871587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.919828 (E_RNA) where: Base-Base interactions energy: -328.950 where: short stacking energy: -114.837 Base-Backbone interact. energy: -1.939 local terms energy: -120.044335 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -33.251 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -573.573206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.573206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.953734 (E_RNA) where: Base-Base interactions energy: -414.277 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.239 local terms energy: -159.438075 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -571.851380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.851380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.202463 (E_RNA) where: Base-Base interactions energy: -417.207 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.042 local terms energy: -154.953694 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -565.166128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.166128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.628977 (E_RNA) where: Base-Base interactions energy: -398.786 where: short stacking energy: -155.822 Base-Backbone interact. energy: -0.016 local terms energy: -166.826721 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -540.428194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.428194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.846411 (E_RNA) where: Base-Base interactions energy: -400.985 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.002 local terms energy: -139.859309 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -544.800471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.800471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.092239 (E_RNA) where: Base-Base interactions energy: -390.822 where: short stacking energy: -151.836 Base-Backbone interact. energy: -0.677 local terms energy: -153.593456 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -44.607 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: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -517.577484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.577484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.100277 (E_RNA) where: Base-Base interactions energy: -381.023 where: short stacking energy: -149.027 Base-Backbone interact. energy: 0.369 local terms energy: -137.446837 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -521.185535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.185535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.343745 (E_RNA) where: Base-Base interactions energy: -378.445 where: short stacking energy: -148.355 Base-Backbone interact. energy: -0.048 local terms energy: -142.851138 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -530.524194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.524194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.127300 (E_RNA) where: Base-Base interactions energy: -386.079 where: short stacking energy: -148.241 Base-Backbone interact. energy: -0.290 local terms energy: -144.758727 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -450.260780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.260780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.260048 (E_RNA) where: Base-Base interactions energy: -330.325 where: short stacking energy: -124.597 Base-Backbone interact. energy: -0.218 local terms energy: -120.717314 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -428.525589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.525589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.112769 (E_RNA) where: Base-Base interactions energy: -314.755 where: short stacking energy: -114.559 Base-Backbone interact. energy: -0.280 local terms energy: -115.077625 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -30.072 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: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -568.045537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.045537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.304813 (E_RNA) where: Base-Base interactions energy: -405.680 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.002 local terms energy: -162.623331 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -564.054125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.054125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.152644 (E_RNA) where: Base-Base interactions energy: -415.711 where: short stacking energy: -168.889 Base-Backbone interact. energy: -0.266 local terms energy: -148.176247 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -558.232799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.232799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.483000 (E_RNA) where: Base-Base interactions energy: -407.025 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.094 local terms energy: -151.363627 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -533.061077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.061077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.553261 (E_RNA) where: Base-Base interactions energy: -387.794 where: short stacking energy: -145.961 Base-Backbone interact. energy: -0.317 local terms energy: -145.442429 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -42.936 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: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -539.362433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.362433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.765492 (E_RNA) where: Base-Base interactions energy: -395.942 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.242 local terms energy: -143.580623 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -46.087 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: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -535.316691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.316691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.947700 (E_RNA) where: Base-Base interactions energy: -391.982 where: short stacking energy: -148.990 Base-Backbone interact. energy: -0.003 local terms energy: -143.962946 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -46.503 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: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -534.038366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.038366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.138613 (E_RNA) where: Base-Base interactions energy: -390.450 where: short stacking energy: -151.736 Base-Backbone interact. energy: -0.001 local terms energy: -143.687401 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -529.801154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.801154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.221842 (E_RNA) where: Base-Base interactions energy: -392.779 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.016 local terms energy: -137.608540 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -464.125093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.125093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.508170 (E_RNA) where: Base-Base interactions energy: -343.783 where: short stacking energy: -133.483 Base-Backbone interact. energy: 0.421 local terms energy: -123.145897 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -438.891856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.891856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.176203 (E_RNA) where: Base-Base interactions energy: -319.131 where: short stacking energy: -124.545 Base-Backbone interact. energy: -0.081 local terms energy: -122.003505 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -576.331248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.331248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.944221 (E_RNA) where: Base-Base interactions energy: -418.093 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.288 local terms energy: -158.562904 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -566.056491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.056491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.180337 (E_RNA) where: Base-Base interactions energy: -408.248 where: short stacking energy: -154.134 Base-Backbone interact. energy: -0.001 local terms energy: -157.931101 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -45.067 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: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -562.647851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.647851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.792888 (E_RNA) where: Base-Base interactions energy: -410.517 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.004 local terms energy: -152.272581 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -47.878 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: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -543.643210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.643210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.127353 (E_RNA) where: Base-Base interactions energy: -390.973 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.315 local terms energy: -152.840100 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -544.383531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.383531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.568048 (E_RNA) where: Base-Base interactions energy: -390.054 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.009 local terms energy: -154.882888 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -550.355250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.355250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.567753 (E_RNA) where: Base-Base interactions energy: -396.944 where: short stacking energy: -159.132 Base-Backbone interact. energy: -0.000 local terms energy: -153.622957 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -529.376786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.376786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.175695 (E_RNA) where: Base-Base interactions energy: -385.512 where: short stacking energy: -149.510 Base-Backbone interact. energy: 0.050 local terms energy: -144.713830 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -516.411317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.411317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.966862 (E_RNA) where: Base-Base interactions energy: -377.864 where: short stacking energy: -146.539 Base-Backbone interact. energy: -0.224 local terms energy: -138.878251 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -460.451576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.451576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.541176 (E_RNA) where: Base-Base interactions energy: -329.380 where: short stacking energy: -117.121 Base-Backbone interact. energy: -1.260 local terms energy: -131.900660 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -31.727 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: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -443.559489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.559489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.456954 (E_RNA) where: Base-Base interactions energy: -326.256 where: short stacking energy: -122.714 Base-Backbone interact. energy: -0.264 local terms energy: -119.937407 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -30.379 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: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -571.043077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.043077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.273165 (E_RNA) where: Base-Base interactions energy: -406.144 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.007 local terms energy: -165.121947 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -561.679539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.679539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.099680 (E_RNA) where: Base-Base interactions energy: -399.926 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.116 local terms energy: -162.057493 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -47.240 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: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -550.693107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.693107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.144762 (E_RNA) where: Base-Base interactions energy: -392.687 where: short stacking energy: -151.921 Base-Backbone interact. energy: -0.015 local terms energy: -158.442525 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -549.877721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.877721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.965716 (E_RNA) where: Base-Base interactions energy: -391.314 where: short stacking energy: -155.261 Base-Backbone interact. energy: -0.011 local terms energy: -158.679244 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -531.259927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.259927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.960417 (E_RNA) where: Base-Base interactions energy: -382.731 where: short stacking energy: -147.490 Base-Backbone interact. energy: -0.181 local terms energy: -149.048517 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -46.777 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: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -534.269162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.269162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.162118 (E_RNA) where: Base-Base interactions energy: -390.069 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.002 local terms energy: -145.091712 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -538.789275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.789275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.413016 (E_RNA) where: Base-Base interactions energy: -389.274 where: short stacking energy: -147.198 Base-Backbone interact. energy: -0.584 local terms energy: -149.554714 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -47.413 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: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -505.566524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.566524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.659545 (E_RNA) where: Base-Base interactions energy: -360.678 where: short stacking energy: -141.891 Base-Backbone interact. energy: -0.725 local terms energy: -146.255838 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -445.467381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.467381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.369116 (E_RNA) where: Base-Base interactions energy: -315.241 where: short stacking energy: -110.937 Base-Backbone interact. energy: -0.612 local terms energy: -130.516174 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -31.069 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: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -457.282797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.282797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.525695 (E_RNA) where: Base-Base interactions energy: -337.928 where: short stacking energy: -127.183 Base-Backbone interact. energy: -0.404 local terms energy: -119.193061 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -36.007 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: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -571.988655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.988655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.238532 (E_RNA) where: Base-Base interactions energy: -406.098 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.153 local terms energy: -165.987474 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -566.432894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.432894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.574713 (E_RNA) where: Base-Base interactions energy: -409.363 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.012 local terms energy: -158.394193 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -549.619872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.619872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.926559 (E_RNA) where: Base-Base interactions energy: -397.323 where: short stacking energy: -154.578 Base-Backbone interact. energy: -0.003 local terms energy: -152.600899 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -46.950 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: 81 Temperature: 1.050000 Total energy: -528.349405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.349405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.609749 (E_RNA) where: Base-Base interactions energy: -376.836 where: short stacking energy: -145.309 Base-Backbone interact. energy: -0.428 local terms energy: -151.345983 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -541.543011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.543011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.875321 (E_RNA) where: Base-Base interactions energy: -390.959 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.281 local terms energy: -151.063914 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -529.176078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.176078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.319517 (E_RNA) where: Base-Base interactions energy: -379.048 where: short stacking energy: -144.666 Base-Backbone interact. energy: -0.004 local terms energy: -151.082254 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -529.033919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.033919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.460509 (E_RNA) where: Base-Base interactions energy: -379.339 where: short stacking energy: -147.896 Base-Backbone interact. energy: -0.038 local terms energy: -150.083304 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -48.309 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: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -436.225417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.225417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.306562 (E_RNA) where: Base-Base interactions energy: -332.776 where: short stacking energy: -115.290 Base-Backbone interact. energy: 0.984 local terms energy: -106.514571 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -29.354 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -500.834926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.834926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.953950 (E_RNA) where: Base-Base interactions energy: -362.299 where: short stacking energy: -142.198 Base-Backbone interact. energy: -0.702 local terms energy: -138.952540 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -43.763 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: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -443.234446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.234446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.640185 (E_RNA) where: Base-Base interactions energy: -334.430 where: short stacking energy: -118.071 Base-Backbone interact. energy: 0.528 local terms energy: -110.738433 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -572.328775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.328775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.916499 (E_RNA) where: Base-Base interactions energy: -408.593 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.002 local terms energy: -164.321177 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -51.387 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: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -576.529696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.529696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.745907 (E_RNA) where: Base-Base interactions energy: -410.986 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.000 local terms energy: -165.759188 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -52.230 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: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -557.591735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.591735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.279340 (E_RNA) where: Base-Base interactions energy: -400.481 where: short stacking energy: -157.544 Base-Backbone interact. energy: -0.007 local terms energy: -157.791747 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -48.300 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: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -540.967718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.967718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.722539 (E_RNA) where: Base-Base interactions energy: -392.078 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.004 local terms energy: -149.640426 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -43.918 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: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -540.057920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.057920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.541723 (E_RNA) where: Base-Base interactions energy: -386.538 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.317 local terms energy: -153.686906 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -44.883 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: 82 Temperature: 1.150000 Total energy: -526.232818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.232818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.660709 (E_RNA) where: Base-Base interactions energy: -385.045 where: short stacking energy: -153.023 Base-Backbone interact. energy: -0.122 local terms energy: -141.493777 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -531.947563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.947563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.121419 (E_RNA) where: Base-Base interactions energy: -386.118 where: short stacking energy: -150.735 Base-Backbone interact. energy: -0.181 local terms energy: -145.822545 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -45.951 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: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -452.163084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.163084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.624721 (E_RNA) where: Base-Base interactions energy: -330.035 where: short stacking energy: -122.968 Base-Backbone interact. energy: 1.879 local terms energy: -126.468406 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -499.522348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.522348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.924038 (E_RNA) where: Base-Base interactions energy: -371.548 where: short stacking energy: -143.166 Base-Backbone interact. energy: -0.045 local terms energy: -128.330532 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -410.357397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.357397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.768850 (E_RNA) where: Base-Base interactions energy: -304.390 where: short stacking energy: -115.677 Base-Backbone interact. energy: 0.102 local terms energy: -109.480808 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 3.411 (S_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: 83 Temperature: 0.900000 Total energy: -575.685505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.685505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.964810 (E_RNA) where: Base-Base interactions energy: -410.734 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.002 local terms energy: -165.229501 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -44.792 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: 83 Temperature: 0.950000 Total energy: -567.744543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.744543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.855404 (E_RNA) where: Base-Base interactions energy: -409.553 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.205 local terms energy: -158.096957 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -50.303 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: 83 Temperature: 1.000000 Total energy: -560.828449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.828449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.222719 (E_RNA) where: Base-Base interactions energy: -397.895 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.085 local terms energy: -163.243074 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -47.700 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: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -544.597740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.597740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.796044 (E_RNA) where: Base-Base interactions energy: -398.103 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.415 local terms energy: -146.278134 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -538.064166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.064166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.213208 (E_RNA) where: Base-Base interactions energy: -387.182 where: short stacking energy: -149.507 Base-Backbone interact. energy: -0.235 local terms energy: -150.796081 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -44.255 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: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -532.706228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.706228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.309358 (E_RNA) where: Base-Base interactions energy: -391.932 where: short stacking energy: -153.896 Base-Backbone interact. energy: -0.186 local terms energy: -141.191361 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -526.939743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.939743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.313182 (E_RNA) where: Base-Base interactions energy: -380.500 where: short stacking energy: -141.720 Base-Backbone interact. energy: -0.047 local terms energy: -146.766126 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -502.020262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.020262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.510419 (E_RNA) where: Base-Base interactions energy: -370.226 where: short stacking energy: -134.153 Base-Backbone interact. energy: -0.217 local terms energy: -132.067141 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -458.639873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.639873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.671455 (E_RNA) where: Base-Base interactions energy: -337.286 where: short stacking energy: -121.091 Base-Backbone interact. energy: -0.488 local terms energy: -121.897191 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -30.774 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -411.352612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.352612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.834631 (E_RNA) where: Base-Base interactions energy: -302.874 where: short stacking energy: -119.501 Base-Backbone interact. energy: -2.299 local terms energy: -110.661278 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -573.095530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.095530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.419831 (E_RNA) where: Base-Base interactions energy: -414.914 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.002 local terms energy: -158.504286 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -48.803 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: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -559.359936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.359936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.577535 (E_RNA) where: Base-Base interactions energy: -404.855 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.001 local terms energy: -155.467049 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -554.641923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.641923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.038578 (E_RNA) where: Base-Base interactions energy: -401.562 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.013 local terms energy: -153.462931 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -46.758 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: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -551.329466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.329466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.030498 (E_RNA) where: Base-Base interactions energy: -396.394 where: short stacking energy: -157.018 Base-Backbone interact. energy: -0.001 local terms energy: -155.634947 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -535.956816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.956816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.355291 (E_RNA) where: Base-Base interactions energy: -395.986 where: short stacking energy: -150.873 Base-Backbone interact. energy: -0.151 local terms energy: -140.217559 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -545.386242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.386242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.841495 (E_RNA) where: Base-Base interactions energy: -394.554 where: short stacking energy: -157.042 Base-Backbone interact. energy: -0.512 local terms energy: -150.775478 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -503.312510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.312510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.546307 (E_RNA) where: Base-Base interactions energy: -366.764 where: short stacking energy: -142.590 Base-Backbone interact. energy: -0.042 local terms energy: -136.741288 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -44.030 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: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -507.834851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.834851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.508214 (E_RNA) where: Base-Base interactions energy: -365.212 where: short stacking energy: -138.893 Base-Backbone interact. energy: -0.001 local terms energy: -143.295569 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -459.003695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.003695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.425162 (E_RNA) where: Base-Base interactions energy: -331.051 where: short stacking energy: -121.490 Base-Backbone interact. energy: -0.371 local terms energy: -129.680530 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -387.745851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.745851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.853451 (E_RNA) where: Base-Base interactions energy: -282.853 where: short stacking energy: -98.828 Base-Backbone interact. energy: -0.339 local terms energy: -109.661936 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -26.426 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -564.088147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.088147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.580142 (E_RNA) where: Base-Base interactions energy: -404.209 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.012 local terms energy: -160.359967 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -50.332 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: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -563.200789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.200789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.475531 (E_RNA) where: Base-Base interactions energy: -401.617 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.049 local terms energy: -161.809601 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -565.312461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.312461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.793220 (E_RNA) where: Base-Base interactions energy: -403.484 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.005 local terms energy: -162.304761 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -539.717731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.717731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.132020 (E_RNA) where: Base-Base interactions energy: -386.435 where: short stacking energy: -150.272 Base-Backbone interact. energy: -0.323 local terms energy: -153.373819 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -46.780 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: 85 Temperature: 1.100000 Total energy: -542.910281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.910281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.130764 (E_RNA) where: Base-Base interactions energy: -383.268 where: short stacking energy: -149.043 Base-Backbone interact. energy: -0.298 local terms energy: -159.565399 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -528.871529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.871529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.163582 (E_RNA) where: Base-Base interactions energy: -390.328 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.123 local terms energy: -138.712116 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -533.589777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.589777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.533279 (E_RNA) where: Base-Base interactions energy: -389.265 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.289 local terms energy: -144.979427 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -44.189 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: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -526.938683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.938683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.209202 (E_RNA) where: Base-Base interactions energy: -375.409 where: short stacking energy: -148.798 Base-Backbone interact. energy: 0.717 local terms energy: -152.517381 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -439.069338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.069338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.474651 (E_RNA) where: Base-Base interactions energy: -321.605 where: short stacking energy: -120.567 Base-Backbone interact. energy: 0.670 local terms energy: -119.539093 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -32.521 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: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -396.123730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.123730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.855419 (E_RNA) where: Base-Base interactions energy: -267.500 where: short stacking energy: -107.115 Base-Backbone interact. energy: 0.555 local terms energy: -132.910534 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -559.980926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.980926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.184470 (E_RNA) where: Base-Base interactions energy: -396.318 where: short stacking energy: -154.105 Base-Backbone interact. energy: -0.357 local terms energy: -163.508961 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -562.954572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.954572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.086666 (E_RNA) where: Base-Base interactions energy: -409.178 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.029 local terms energy: -153.879224 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -559.407779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.407779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.679075 (E_RNA) where: Base-Base interactions energy: -401.823 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.007 local terms energy: -157.849882 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -541.462362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.462362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.496298 (E_RNA) where: Base-Base interactions energy: -399.564 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.296 local terms energy: -141.636093 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -47.499 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: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -543.777206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.777206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.240513 (E_RNA) where: Base-Base interactions energy: -400.961 where: short stacking energy: -156.628 Base-Backbone interact. energy: -0.002 local terms energy: -143.277934 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -525.271752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.271752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.866731 (E_RNA) where: Base-Base interactions energy: -375.378 where: short stacking energy: -151.833 Base-Backbone interact. energy: -0.183 local terms energy: -150.305933 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -49.283 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: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -523.567395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.567395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.709655 (E_RNA) where: Base-Base interactions energy: -383.657 where: short stacking energy: -149.075 Base-Backbone interact. energy: 1.353 local terms energy: -141.405160 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -45.711 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -517.225307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.225307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.421157 (E_RNA) where: Base-Base interactions energy: -374.079 where: short stacking energy: -142.267 Base-Backbone interact. energy: -0.581 local terms energy: -142.761382 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -43.620 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: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -438.973966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.973966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.834068 (E_RNA) where: Base-Base interactions energy: -322.451 where: short stacking energy: -120.768 Base-Backbone interact. energy: -0.192 local terms energy: -122.166475 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 4.860 (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: 86 Temperature: 1.350000 Total energy: -377.875652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.875652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.459158 (E_RNA) where: Base-Base interactions energy: -275.586 where: short stacking energy: -96.961 Base-Backbone interact. energy: -0.235 local terms energy: -109.638894 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 7.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -566.798270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.798270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.934982 (E_RNA) where: Base-Base interactions energy: -414.244 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.297 local terms energy: -152.394022 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -51.699 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: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -569.051546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.051546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.283041 (E_RNA) where: Base-Base interactions energy: -407.817 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.005 local terms energy: -161.460207 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -49.391 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: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -555.820154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.820154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.607247 (E_RNA) where: Base-Base interactions energy: -406.475 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.075 local terms energy: -150.057608 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -545.617759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.617759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.278645 (E_RNA) where: Base-Base interactions energy: -393.798 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.157 local terms energy: -152.324389 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -544.234195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.234195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.527021 (E_RNA) where: Base-Base interactions energy: -389.231 where: short stacking energy: -155.971 Base-Backbone interact. energy: 1.468 local terms energy: -156.763687 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -49.786 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: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -527.445259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.445259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.869360 (E_RNA) where: Base-Base interactions energy: -386.983 where: short stacking energy: -145.930 Base-Backbone interact. energy: -0.330 local terms energy: -140.555973 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -47.335 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: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -532.681770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.681770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.882979 (E_RNA) where: Base-Base interactions energy: -394.176 where: short stacking energy: -156.462 Base-Backbone interact. energy: 0.708 local terms energy: -140.080021 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.201 (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: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -448.624709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.624709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.889000 (E_RNA) where: Base-Base interactions energy: -341.523 where: short stacking energy: -131.460 Base-Backbone interact. energy: -0.128 local terms energy: -110.331071 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -504.734974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.734974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.098684 (E_RNA) where: Base-Base interactions energy: -372.946 where: short stacking energy: -137.157 Base-Backbone interact. energy: -0.084 local terms energy: -132.068339 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -44.205 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: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -391.961402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.961402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.476445 (E_RNA) where: Base-Base interactions energy: -290.988 where: short stacking energy: -108.183 Base-Backbone interact. energy: -0.373 local terms energy: -106.115066 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -27.480 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -577.294775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.294775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.593931 (E_RNA) where: Base-Base interactions energy: -409.789 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.000 local terms energy: -167.804339 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -563.554090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.554090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.104955 (E_RNA) where: Base-Base interactions energy: -398.030 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.002 local terms energy: -166.073008 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -48.949 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: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -551.285284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.285284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.331498 (E_RNA) where: Base-Base interactions energy: -398.599 where: short stacking energy: -154.925 Base-Backbone interact. energy: -0.157 local terms energy: -152.575858 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -43.680 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: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -540.891304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.891304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.972098 (E_RNA) where: Base-Base interactions energy: -384.346 where: short stacking energy: -152.246 Base-Backbone interact. energy: -0.008 local terms energy: -156.617973 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -49.298 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: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -542.989808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.989808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.273579 (E_RNA) where: Base-Base interactions energy: -389.390 where: short stacking energy: -150.004 Base-Backbone interact. energy: -0.161 local terms energy: -153.722736 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -43.939 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: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -542.290200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.290200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.477679 (E_RNA) where: Base-Base interactions energy: -387.763 where: short stacking energy: -153.979 Base-Backbone interact. energy: -0.220 local terms energy: -154.495634 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -528.467148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.467148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.880792 (E_RNA) where: Base-Base interactions energy: -375.710 where: short stacking energy: -141.499 Base-Backbone interact. energy: -0.021 local terms energy: -153.150116 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -444.502340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.502340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.119547 (E_RNA) where: Base-Base interactions energy: -329.888 where: short stacking energy: -127.190 Base-Backbone interact. energy: -0.390 local terms energy: -120.072060 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -524.843173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.843173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.647214 (E_RNA) where: Base-Base interactions energy: -378.526 where: short stacking energy: -148.240 Base-Backbone interact. energy: -0.001 local terms energy: -147.120427 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -45.263 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: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -364.474514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.474514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.638961 (E_RNA) where: Base-Base interactions energy: -264.621 where: short stacking energy: -91.563 Base-Backbone interact. energy: 3.431 local terms energy: -106.449603 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -576.634495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.634495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.808948 (E_RNA) where: Base-Base interactions energy: -416.551 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.001 local terms energy: -160.256691 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -49.475 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: 89 Temperature: 0.950000 Total energy: -564.833598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.833598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.568554 (E_RNA) where: Base-Base interactions energy: -401.213 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.002 local terms energy: -164.353106 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -560.001225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.001225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.361187 (E_RNA) where: Base-Base interactions energy: -398.737 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.412 local terms energy: -161.211982 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -546.999923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.999923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.214890 (E_RNA) where: Base-Base interactions energy: -393.464 where: short stacking energy: -147.989 Base-Backbone interact. energy: -0.017 local terms energy: -153.734298 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -43.576 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: 89 Temperature: 1.100000 Total energy: -547.381666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.381666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.655252 (E_RNA) where: Base-Base interactions energy: -393.058 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.171 local terms energy: -154.426253 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -532.938407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.938407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.129852 (E_RNA) where: Base-Base interactions energy: -391.166 where: short stacking energy: -149.657 Base-Backbone interact. energy: -0.076 local terms energy: -141.886921 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -531.936793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.936793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.163275 (E_RNA) where: Base-Base interactions energy: -378.740 where: short stacking energy: -141.966 Base-Backbone interact. energy: -0.002 local terms energy: -153.421088 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -43.081 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: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -506.032192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.032192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.326426 (E_RNA) where: Base-Base interactions energy: -373.403 where: short stacking energy: -142.329 Base-Backbone interact. energy: -0.061 local terms energy: -132.862381 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -420.630383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.630383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.490469 (E_RNA) where: Base-Base interactions energy: -311.212 where: short stacking energy: -115.395 Base-Backbone interact. energy: -0.530 local terms energy: -113.747687 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -30.635 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -391.408685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.408685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.336086 (E_RNA) where: Base-Base interactions energy: -278.373 where: short stacking energy: -109.569 Base-Backbone interact. energy: -1.315 local terms energy: -114.648241 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -569.671097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.671097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.950553 (E_RNA) where: Base-Base interactions energy: -406.275 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.004 local terms energy: -163.670977 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -48.740 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: 90 Temperature: 0.950000 Total energy: -562.967232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.967232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.171663 (E_RNA) where: Base-Base interactions energy: -408.293 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.311 local terms energy: -154.567723 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -557.911532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.911532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.170856 (E_RNA) where: Base-Base interactions energy: -406.712 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.002 local terms energy: -151.457155 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.367 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: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -557.959405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.959405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.236544 (E_RNA) where: Base-Base interactions energy: -395.501 where: short stacking energy: -153.991 Base-Backbone interact. energy: -0.005 local terms energy: -162.730999 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -48.575 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: 90 Temperature: 1.100000 Total energy: -551.544697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.544697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.683046 (E_RNA) where: Base-Base interactions energy: -399.881 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.000 local terms energy: -151.801715 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -46.327 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: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -526.457188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.457188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.855767 (E_RNA) where: Base-Base interactions energy: -379.254 where: short stacking energy: -143.933 Base-Backbone interact. energy: -0.075 local terms energy: -147.527256 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -536.904045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.904045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.093436 (E_RNA) where: Base-Base interactions energy: -393.127 where: short stacking energy: -152.227 Base-Backbone interact. energy: -0.018 local terms energy: -143.959009 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.189 (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: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -515.572493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.572493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.604803 (E_RNA) where: Base-Base interactions energy: -385.048 where: short stacking energy: -149.620 Base-Backbone interact. energy: -0.001 local terms energy: -132.051565 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -431.629328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.629328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.940392 (E_RNA) where: Base-Base interactions energy: -325.044 where: short stacking energy: -111.557 Base-Backbone interact. energy: -0.045 local terms energy: -108.851186 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -10.368 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -26.396 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: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -434.329402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.329402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.802626 (E_RNA) where: Base-Base interactions energy: -325.302 where: short stacking energy: -115.164 Base-Backbone interact. energy: -0.321 local terms energy: -111.178780 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -32.624 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: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -563.146878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.146878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.603575 (E_RNA) where: Base-Base interactions energy: -403.525 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.002 local terms energy: -160.076296 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -48.535 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: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -568.058097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.058097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.115132 (E_RNA) where: Base-Base interactions energy: -413.836 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.077 local terms energy: -154.202098 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -49.916 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: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -559.504661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.504661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.623653 (E_RNA) where: Base-Base interactions energy: -400.072 where: short stacking energy: -159.512 Base-Backbone interact. energy: -0.004 local terms energy: -159.546851 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -573.891194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.891194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.007534 (E_RNA) where: Base-Base interactions energy: -400.964 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.157 local terms energy: -172.886902 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -51.363 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: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -538.547030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.547030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.906586 (E_RNA) where: Base-Base interactions energy: -396.490 where: short stacking energy: -151.182 Base-Backbone interact. energy: -0.047 local terms energy: -143.799770 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -540.465986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.465986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.006562 (E_RNA) where: Base-Base interactions energy: -391.487 where: short stacking energy: -155.592 Base-Backbone interact. energy: -0.001 local terms energy: -149.518968 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -48.809 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: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -527.191028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.191028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.584736 (E_RNA) where: Base-Base interactions energy: -387.072 where: short stacking energy: -149.220 Base-Backbone interact. energy: 0.774 local terms energy: -141.287547 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -44.938 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: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -509.791375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.791375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.019118 (E_RNA) where: Base-Base interactions energy: -370.727 where: short stacking energy: -137.655 Base-Backbone interact. energy: -0.969 local terms energy: -138.323732 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -420.891871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.891871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.843335 (E_RNA) where: Base-Base interactions energy: -313.813 where: short stacking energy: -112.164 Base-Backbone interact. energy: -0.311 local terms energy: -112.718751 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -27.319 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: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -414.900816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.900816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.189184 (E_RNA) where: Base-Base interactions energy: -290.819 where: short stacking energy: -106.937 Base-Backbone interact. energy: 1.510 local terms energy: -129.879287 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -573.582316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.582316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.748986 (E_RNA) where: Base-Base interactions energy: -412.492 where: short stacking energy: -165.766 Base-Backbone interact. energy: -0.123 local terms energy: -161.133794 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -48.158 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: 92 Temperature: 0.950000 Total energy: -559.562054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.562054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.780934 (E_RNA) where: Base-Base interactions energy: -407.170 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.042 local terms energy: -152.568867 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -48.130 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: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -562.138531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.138531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.596242 (E_RNA) where: Base-Base interactions energy: -405.486 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.045 local terms energy: -157.064763 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -46.911 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: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -564.108403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.108403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.562173 (E_RNA) where: Base-Base interactions energy: -400.059 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.041 local terms energy: -164.461750 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -550.879094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.879094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.996682 (E_RNA) where: Base-Base interactions energy: -390.341 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.004 local terms energy: -160.650859 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -534.757212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.757212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.014806 (E_RNA) where: Base-Base interactions energy: -391.605 where: short stacking energy: -150.847 Base-Backbone interact. energy: -0.003 local terms energy: -143.407494 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -46.579 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: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -520.692659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.692659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.142674 (E_RNA) where: Base-Base interactions energy: -369.118 where: short stacking energy: -140.969 Base-Backbone interact. energy: -0.002 local terms energy: -152.100063 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -521.748225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.748225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.209024 (E_RNA) where: Base-Base interactions energy: -373.668 where: short stacking energy: -144.198 Base-Backbone interact. energy: 0.145 local terms energy: -148.686007 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -45.078 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: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -438.121080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.121080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.787662 (E_RNA) where: Base-Base interactions energy: -333.366 where: short stacking energy: -129.345 Base-Backbone interact. energy: 0.188 local terms energy: -108.608851 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -4.844 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -414.557508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.557508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.240927 (E_RNA) where: Base-Base interactions energy: -303.822 where: short stacking energy: -111.699 Base-Backbone interact. energy: 0.380 local terms energy: -114.798275 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -573.032497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.032497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.218715 (E_RNA) where: Base-Base interactions energy: -409.522 where: short stacking energy: -164.676 Base-Backbone interact. energy: -0.010 local terms energy: -163.686756 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -562.246590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.246590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.537133 (E_RNA) where: Base-Base interactions energy: -402.954 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.002 local terms energy: -159.581460 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -556.836020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.836020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.048733 (E_RNA) where: Base-Base interactions energy: -403.516 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.001 local terms energy: -153.531748 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -44.757 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: 93 Temperature: 1.050000 Total energy: -553.779894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.779894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.008493 (E_RNA) where: Base-Base interactions energy: -392.981 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.135 local terms energy: -160.893031 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -553.049254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.049254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.675538 (E_RNA) where: Base-Base interactions energy: -397.930 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.023 local terms energy: -155.721823 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -49.655 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: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -534.649611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.649611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.473881 (E_RNA) where: Base-Base interactions energy: -391.172 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.001 local terms energy: -144.300631 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -527.207750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.207750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.671077 (E_RNA) where: Base-Base interactions energy: -381.679 where: short stacking energy: -148.341 Base-Backbone interact. energy: -0.030 local terms energy: -145.961725 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -45.879 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: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -518.010808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.010808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.231003 (E_RNA) where: Base-Base interactions energy: -374.002 where: short stacking energy: -142.264 Base-Backbone interact. energy: 0.500 local terms energy: -144.729234 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -448.468553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.468553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.043261 (E_RNA) where: Base-Base interactions energy: -333.108 where: short stacking energy: -121.271 Base-Backbone interact. energy: -0.742 local terms energy: -120.193795 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -434.970371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.970371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.246882 (E_RNA) where: Base-Base interactions energy: -318.581 where: short stacking energy: -114.807 Base-Backbone interact. energy: -0.878 local terms energy: -119.788592 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -31.222 Dist. restrs. and SS energy: 4.277 (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: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -576.938397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.938397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.150110 (E_RNA) where: Base-Base interactions energy: -408.015 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.041 local terms energy: -169.093394 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -50.588 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: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -569.827600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.827600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.105253 (E_RNA) where: Base-Base interactions energy: -406.526 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.007 local terms energy: -163.572069 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -556.624990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.624990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.080083 (E_RNA) where: Base-Base interactions energy: -406.074 where: short stacking energy: -156.072 Base-Backbone interact. energy: -0.025 local terms energy: -150.981802 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -47.307 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: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -553.879312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.879312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.353549 (E_RNA) where: Base-Base interactions energy: -392.498 where: short stacking energy: -157.124 Base-Backbone interact. energy: -0.039 local terms energy: -161.856003 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -553.546996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.546996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.873951 (E_RNA) where: Base-Base interactions energy: -391.645 where: short stacking energy: -148.262 Base-Backbone interact. energy: -0.001 local terms energy: -162.228098 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -538.701220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.701220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.979330 (E_RNA) where: Base-Base interactions energy: -386.241 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.010 local terms energy: -152.728067 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -47.008 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: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -509.557902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.557902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.925720 (E_RNA) where: Base-Base interactions energy: -377.376 where: short stacking energy: -142.848 Base-Backbone interact. energy: -0.024 local terms energy: -132.526350 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -43.694 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: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -516.802457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.802457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.033843 (E_RNA) where: Base-Base interactions energy: -376.497 where: short stacking energy: -138.065 Base-Backbone interact. energy: -0.005 local terms energy: -140.531796 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -40.182 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: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -446.978433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.978433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.247764 (E_RNA) where: Base-Base interactions energy: -315.956 where: short stacking energy: -112.047 Base-Backbone interact. energy: 0.814 local terms energy: -134.106393 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -463.377876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.377876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.630330 (E_RNA) where: Base-Base interactions energy: -346.185 where: short stacking energy: -133.296 Base-Backbone interact. energy: -0.208 local terms energy: -120.236819 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -40.331 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: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -582.401283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.401283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.448304 (E_RNA) where: Base-Base interactions energy: -425.857 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.009 local terms energy: -156.582731 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -48.464 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: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -565.067704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.067704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.522812 (E_RNA) where: Base-Base interactions energy: -406.694 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.000 local terms energy: -158.828398 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -48.197 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: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -556.777586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.777586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.999494 (E_RNA) where: Base-Base interactions energy: -406.121 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.008 local terms energy: -150.870283 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -48.259 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: 95 Temperature: 1.050000 Total energy: -553.751219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.751219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.946105 (E_RNA) where: Base-Base interactions energy: -400.290 where: short stacking energy: -163.691 Base-Backbone interact. energy: -0.000 local terms energy: -153.655276 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -48.914 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: 95 Temperature: 1.100000 Total energy: -540.563818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.563818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.890649 (E_RNA) where: Base-Base interactions energy: -401.280 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.013 local terms energy: -139.596881 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -526.866885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.866885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.140740 (E_RNA) where: Base-Base interactions energy: -385.435 where: short stacking energy: -148.086 Base-Backbone interact. energy: -0.053 local terms energy: -141.651901 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -533.095015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.095015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.168077 (E_RNA) where: Base-Base interactions energy: -389.904 where: short stacking energy: -149.468 Base-Backbone interact. energy: -0.004 local terms energy: -143.260150 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -41.613 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: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -460.040128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.040128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.452585 (E_RNA) where: Base-Base interactions energy: -343.871 where: short stacking energy: -127.311 Base-Backbone interact. energy: -1.139 local terms energy: -115.443146 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -497.102465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.102465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.596501 (E_RNA) where: Base-Base interactions energy: -364.153 where: short stacking energy: -138.649 Base-Backbone interact. energy: -0.043 local terms energy: -133.399762 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -41.334 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: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -475.136694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.136694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.853008 (E_RNA) where: Base-Base interactions energy: -354.702 where: short stacking energy: -134.591 Base-Backbone interact. energy: 0.284 local terms energy: -124.435091 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -570.680937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.680937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.790854 (E_RNA) where: Base-Base interactions energy: -401.376 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.580 local terms energy: -168.834934 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -50.134 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: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -569.091850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.091850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.196875 (E_RNA) where: Base-Base interactions energy: -408.367 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.289 local terms energy: -160.541299 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -51.582 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: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -557.813305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.813305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.267903 (E_RNA) where: Base-Base interactions energy: -409.039 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.003 local terms energy: -149.226223 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -45.498 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: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -553.653463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.653463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.703728 (E_RNA) where: Base-Base interactions energy: -393.499 where: short stacking energy: -150.324 Base-Backbone interact. energy: -0.001 local terms energy: -160.203410 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -50.117 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: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -555.472795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.472795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.587127 (E_RNA) where: Base-Base interactions energy: -401.282 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.002 local terms energy: -154.303480 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -47.596 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: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -533.687083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.687083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.069391 (E_RNA) where: Base-Base interactions energy: -381.548 where: short stacking energy: -147.088 Base-Backbone interact. energy: 0.316 local terms energy: -153.700883 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -532.086715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.086715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.176590 (E_RNA) where: Base-Base interactions energy: -380.456 where: short stacking energy: -146.860 Base-Backbone interact. energy: -0.587 local terms energy: -151.134082 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -45.716 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: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -466.418933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.418933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.969926 (E_RNA) where: Base-Base interactions energy: -346.663 where: short stacking energy: -129.317 Base-Backbone interact. energy: -0.840 local terms energy: -119.466122 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -521.346239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.346239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.769913 (E_RNA) where: Base-Base interactions energy: -381.766 where: short stacking energy: -145.602 Base-Backbone interact. energy: -0.071 local terms energy: -139.932666 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -44.375 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: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -448.839964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.839964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.609856 (E_RNA) where: Base-Base interactions energy: -345.673 where: short stacking energy: -132.873 Base-Backbone interact. energy: 0.043 local terms energy: -113.979649 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 10.770 (S_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: 97 Temperature: 0.900000 Total energy: -582.127805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.127805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.366206 (E_RNA) where: Base-Base interactions energy: -418.272 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.006 local terms energy: -164.087716 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -51.793 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: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -566.915879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.915879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.356657 (E_RNA) where: Base-Base interactions energy: -410.205 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.123 local terms energy: -157.028169 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -48.852 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: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -554.681868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.681868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.985929 (E_RNA) where: Base-Base interactions energy: -397.019 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.092 local terms energy: -157.875667 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -46.665 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: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -546.674102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.674102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.920414 (E_RNA) where: Base-Base interactions energy: -399.137 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.011 local terms energy: -147.773010 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -46.844 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: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -546.196795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.196795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.574432 (E_RNA) where: Base-Base interactions energy: -396.585 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.239 local terms energy: -149.750604 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -531.337880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.337880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.592482 (E_RNA) where: Base-Base interactions energy: -381.609 where: short stacking energy: -144.191 Base-Backbone interact. energy: -0.193 local terms energy: -149.789867 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -512.108079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.108079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.251868 (E_RNA) where: Base-Base interactions energy: -370.449 where: short stacking energy: -141.370 Base-Backbone interact. energy: -0.121 local terms energy: -141.681380 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -40.910 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: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -522.033376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.033376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.859137 (E_RNA) where: Base-Base interactions energy: -384.915 where: short stacking energy: -144.108 Base-Backbone interact. energy: -0.183 local terms energy: -137.760961 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -462.409709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.409709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.489842 (E_RNA) where: Base-Base interactions energy: -343.355 where: short stacking energy: -131.522 Base-Backbone interact. energy: 1.886 local terms energy: -122.020841 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 1.080 (S_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: 97 Temperature: 1.350000 Total energy: -456.097857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.097857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.679561 (E_RNA) where: Base-Base interactions energy: -333.911 where: short stacking energy: -120.452 Base-Backbone interact. energy: -0.067 local terms energy: -124.011686 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -568.113318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.113318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.331165 (E_RNA) where: Base-Base interactions energy: -414.933 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.043 local terms energy: -153.355575 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -569.432876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.432876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.133525 (E_RNA) where: Base-Base interactions energy: -403.752 where: short stacking energy: -157.908 Base-Backbone interact. energy: -0.244 local terms energy: -166.137809 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -557.922788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.922788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.539049 (E_RNA) where: Base-Base interactions energy: -401.621 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.280 local terms energy: -156.638619 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -49.085 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: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -554.249912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.249912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.313539 (E_RNA) where: Base-Base interactions energy: -399.498 where: short stacking energy: -152.279 Base-Backbone interact. energy: -0.087 local terms energy: -154.728905 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -540.048977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.048977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.212640 (E_RNA) where: Base-Base interactions energy: -393.492 where: short stacking energy: -152.000 Base-Backbone interact. energy: -0.004 local terms energy: -146.716885 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -538.896336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.896336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.512230 (E_RNA) where: Base-Base interactions energy: -386.347 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.005 local terms energy: -153.160594 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -527.387749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.387749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.620129 (E_RNA) where: Base-Base interactions energy: -382.051 where: short stacking energy: -152.216 Base-Backbone interact. energy: -0.360 local terms energy: -146.209345 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -44.268 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: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -515.772914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.772914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.029167 (E_RNA) where: Base-Base interactions energy: -361.864 where: short stacking energy: -135.902 Base-Backbone interact. energy: -0.003 local terms energy: -155.162152 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 1.256 (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: 98 Temperature: 1.300000 Total energy: -492.565477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.565477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.012768 (E_RNA) where: Base-Base interactions energy: -359.932 where: short stacking energy: -132.612 Base-Backbone interact. energy: 0.512 local terms energy: -134.940271 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -477.190216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.190216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.405750 (E_RNA) where: Base-Base interactions energy: -350.188 where: short stacking energy: -131.615 Base-Backbone interact. energy: 5.039 local terms energy: -133.255862 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -579.874209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.874209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.582068 (E_RNA) where: Base-Base interactions energy: -415.671 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.005 local terms energy: -164.905392 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -51.530 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: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -572.547717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.547717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.873393 (E_RNA) where: Base-Base interactions energy: -411.270 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.122 local terms energy: -161.481454 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -562.985011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.985011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.367299 (E_RNA) where: Base-Base interactions energy: -402.294 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.001 local terms energy: -161.072780 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -544.017585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.017585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.928064 (E_RNA) where: Base-Base interactions energy: -397.249 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.002 local terms energy: -147.890002 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -535.337973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.337973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.864606 (E_RNA) where: Base-Base interactions energy: -390.477 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.032 local terms energy: -145.913074 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -538.484983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.484983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.777508 (E_RNA) where: Base-Base interactions energy: -395.551 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.006 local terms energy: -143.220613 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -538.410666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.410666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.516869 (E_RNA) where: Base-Base interactions energy: -394.048 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.120 local terms energy: -144.349397 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -525.240025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.240025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.507830 (E_RNA) where: Base-Base interactions energy: -378.746 where: short stacking energy: -146.856 Base-Backbone interact. energy: -0.003 local terms energy: -146.758796 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -45.299 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: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -496.663670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.663670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.166268 (E_RNA) where: Base-Base interactions energy: -359.882 where: short stacking energy: -141.258 Base-Backbone interact. energy: -0.093 local terms energy: -137.191097 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -37.150 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: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -451.387171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.387171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.437786 (E_RNA) where: Base-Base interactions energy: -325.098 where: short stacking energy: -129.284 Base-Backbone interact. energy: -1.220 local terms energy: -127.120135 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -570.986587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.986587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.082434 (E_RNA) where: Base-Base interactions energy: -408.716 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.000 local terms energy: -162.365906 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -571.369398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.369398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.605861 (E_RNA) where: Base-Base interactions energy: -403.857 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.005 local terms energy: -167.744257 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -557.161363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.161363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.556548 (E_RNA) where: Base-Base interactions energy: -403.313 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.323 local terms energy: -153.921175 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -46.754 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: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -541.312774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.312774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.840489 (E_RNA) where: Base-Base interactions energy: -387.690 where: short stacking energy: -154.587 Base-Backbone interact. energy: -0.110 local terms energy: -154.040704 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -554.165599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.165599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.552804 (E_RNA) where: Base-Base interactions energy: -400.690 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.002 local terms energy: -154.097511 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -543.322622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.322622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.602755 (E_RNA) where: Base-Base interactions energy: -393.559 where: short stacking energy: -155.478 Base-Backbone interact. energy: -0.052 local terms energy: -149.991644 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -532.294754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.294754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.064124 (E_RNA) where: Base-Base interactions energy: -388.858 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.010 local terms energy: -144.195656 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -529.468032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.468032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.520116 (E_RNA) where: Base-Base interactions energy: -388.948 where: short stacking energy: -155.675 Base-Backbone interact. energy: -0.006 local terms energy: -140.566791 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.052 (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: 100 Temperature: 1.300000 Total energy: -511.192884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.192884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.451219 (E_RNA) where: Base-Base interactions energy: -376.616 where: short stacking energy: -145.051 Base-Backbone interact. energy: -0.137 local terms energy: -134.697634 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -43.285 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: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -440.367293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.367293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.191534 (E_RNA) where: Base-Base interactions energy: -323.675 where: short stacking energy: -111.972 Base-Backbone interact. energy: 3.782 local terms energy: -121.298351 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -30.460 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -562.552806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.552806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.028034 (E_RNA) where: Base-Base interactions energy: -403.031 where: short stacking energy: -156.256 Base-Backbone interact. energy: -0.189 local terms energy: -159.807702 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -45.704 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: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -575.802523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.802523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.476314 (E_RNA) where: Base-Base interactions energy: -414.758 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.001 local terms energy: -161.717168 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -559.140900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.140900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.304156 (E_RNA) where: Base-Base interactions energy: -408.578 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.011 local terms energy: -150.888598 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -551.631035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.631035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.883059 (E_RNA) where: Base-Base interactions energy: -400.262 where: short stacking energy: -152.351 Base-Backbone interact. energy: -0.003 local terms energy: -151.617687 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -48.807 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: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -539.391530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.391530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.694382 (E_RNA) where: Base-Base interactions energy: -389.639 where: short stacking energy: -151.677 Base-Backbone interact. energy: -0.015 local terms energy: -150.300251 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -534.406917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.406917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.782550 (E_RNA) where: Base-Base interactions energy: -394.611 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.026 local terms energy: -140.145984 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -536.102645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.102645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.656699 (E_RNA) where: Base-Base interactions energy: -385.497 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.016 local terms energy: -151.143591 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -523.688688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.688688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.181039 (E_RNA) where: Base-Base interactions energy: -383.861 where: short stacking energy: -143.235 Base-Backbone interact. energy: -0.004 local terms energy: -140.315923 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -45.042 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: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -495.064861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.064861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.980657 (E_RNA) where: Base-Base interactions energy: -367.610 where: short stacking energy: -133.867 Base-Backbone interact. energy: -0.273 local terms energy: -128.097087 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -425.369810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.369810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.771193 (E_RNA) where: Base-Base interactions energy: -315.483 where: short stacking energy: -117.504 Base-Backbone interact. energy: 0.444 local terms energy: -114.731659 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -569.547076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.547076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.938536 (E_RNA) where: Base-Base interactions energy: -413.395 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.166 local terms energy: -156.378012 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -49.979 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: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -567.830592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.830592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.359430 (E_RNA) where: Base-Base interactions energy: -408.162 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.003 local terms energy: -160.194478 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -52.671 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -555.738293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.738293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.249213 (E_RNA) where: Base-Base interactions energy: -398.559 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.221 local terms energy: -157.866440 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -548.698494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.698494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.106551 (E_RNA) where: Base-Base interactions energy: -399.132 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.008 local terms energy: -149.966250 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -51.791 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: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -539.388205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.388205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.737906 (E_RNA) where: Base-Base interactions energy: -383.563 where: short stacking energy: -145.224 Base-Backbone interact. energy: -0.004 local terms energy: -156.170771 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -42.905 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: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -537.273350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.273350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.623712 (E_RNA) where: Base-Base interactions energy: -379.804 where: short stacking energy: -154.125 Base-Backbone interact. energy: -0.630 local terms energy: -157.698199 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -521.770801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.770801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.415911 (E_RNA) where: Base-Base interactions energy: -375.012 where: short stacking energy: -153.432 Base-Backbone interact. energy: -0.129 local terms energy: -147.274861 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -46.146 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: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -528.142595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.142595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.541126 (E_RNA) where: Base-Base interactions energy: -383.560 where: short stacking energy: -149.915 Base-Backbone interact. energy: -0.380 local terms energy: -144.601261 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -423.011814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.011814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.331813 (E_RNA) where: Base-Base interactions energy: -299.881 where: short stacking energy: -113.759 Base-Backbone interact. energy: 1.693 local terms energy: -127.143779 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -489.889636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.889636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.248878 (E_RNA) where: Base-Base interactions energy: -374.408 where: short stacking energy: -144.372 Base-Backbone interact. energy: -0.029 local terms energy: -120.141727 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.330 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -573.185812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.185812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.460917 (E_RNA) where: Base-Base interactions energy: -412.406 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.361 local terms energy: -160.694544 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -49.339 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: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -570.560721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.560721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.703462 (E_RNA) where: Base-Base interactions energy: -411.113 where: short stacking energy: -171.032 Base-Backbone interact. energy: -0.003 local terms energy: -159.587906 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -49.887 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: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -551.545639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.545639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.258614 (E_RNA) where: Base-Base interactions energy: -392.737 where: short stacking energy: -158.824 Base-Backbone interact. energy: -0.002 local terms energy: -159.519364 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -45.781 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: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -550.775153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.775153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.975017 (E_RNA) where: Base-Base interactions energy: -399.491 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.005 local terms energy: -151.479680 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -50.832 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: 103 Temperature: 1.100000 Total energy: -546.246254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.246254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.557457 (E_RNA) where: Base-Base interactions energy: -403.746 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.011 local terms energy: -142.800118 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -46.701 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: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -541.469037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.469037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.682136 (E_RNA) where: Base-Base interactions energy: -393.554 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.004 local terms energy: -148.124081 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -515.095615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.095615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.596531 (E_RNA) where: Base-Base interactions energy: -370.550 where: short stacking energy: -140.763 Base-Backbone interact. energy: 0.519 local terms energy: -147.350008 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -519.472902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.472902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.611993 (E_RNA) where: Base-Base interactions energy: -381.329 where: short stacking energy: -144.096 Base-Backbone interact. energy: -0.008 local terms energy: -138.499310 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -439.486362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.486362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.166098 (E_RNA) where: Base-Base interactions energy: -332.482 where: short stacking energy: -122.251 Base-Backbone interact. energy: 0.023 local terms energy: -107.707685 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -29.714 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: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -499.864065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.864065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.202736 (E_RNA) where: Base-Base interactions energy: -366.681 where: short stacking energy: -139.932 Base-Backbone interact. energy: -0.006 local terms energy: -133.515697 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -43.641 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: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -566.120590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.120590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.328715 (E_RNA) where: Base-Base interactions energy: -411.628 where: short stacking energy: -159.417 Base-Backbone interact. energy: -0.003 local terms energy: -154.698651 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -560.953589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.953589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.103145 (E_RNA) where: Base-Base interactions energy: -402.187 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.292 local terms energy: -158.624333 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -552.293933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.293933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.569017 (E_RNA) where: Base-Base interactions energy: -400.976 where: short stacking energy: -154.501 Base-Backbone interact. energy: -0.026 local terms energy: -151.567084 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -535.303122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.303122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.510052 (E_RNA) where: Base-Base interactions energy: -385.713 where: short stacking energy: -147.211 Base-Backbone interact. energy: -0.223 local terms energy: -149.573809 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -47.511 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: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -539.680555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.680555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.034133 (E_RNA) where: Base-Base interactions energy: -393.353 where: short stacking energy: -148.745 Base-Backbone interact. energy: -0.003 local terms energy: -146.677638 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -530.859117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.859117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.486550 (E_RNA) where: Base-Base interactions energy: -386.681 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.024 local terms energy: -144.782280 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -46.183 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: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -523.915185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.915185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.850946 (E_RNA) where: Base-Base interactions energy: -378.813 where: short stacking energy: -147.463 Base-Backbone interact. energy: -0.381 local terms energy: -145.657337 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -49.027 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: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -516.461969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.461969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.171735 (E_RNA) where: Base-Base interactions energy: -380.047 where: short stacking energy: -142.686 Base-Backbone interact. energy: -0.276 local terms energy: -136.849070 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -501.723625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.723625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.230589 (E_RNA) where: Base-Base interactions energy: -376.176 where: short stacking energy: -145.659 Base-Backbone interact. energy: -0.635 local terms energy: -125.420545 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -44.214 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: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -451.973003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.973003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.889349 (E_RNA) where: Base-Base interactions energy: -323.853 where: short stacking energy: -121.084 Base-Backbone interact. energy: -0.767 local terms energy: -131.269302 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -573.164866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.164866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.824883 (E_RNA) where: Base-Base interactions energy: -407.241 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.123 local terms energy: -166.460465 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -50.096 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: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -565.756087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.756087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.825727 (E_RNA) where: Base-Base interactions energy: -407.685 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.090 local terms energy: -158.050241 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -50.051 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: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -559.203510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.203510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.401923 (E_RNA) where: Base-Base interactions energy: -410.882 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.015 local terms energy: -148.504479 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -560.193866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.193866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.256133 (E_RNA) where: Base-Base interactions energy: -401.288 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.011 local terms energy: -158.957628 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -50.041 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: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -535.862611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.862611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.292959 (E_RNA) where: Base-Base interactions energy: -385.791 where: short stacking energy: -149.796 Base-Backbone interact. energy: -0.001 local terms energy: -150.500970 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -44.817 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: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -532.388357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.388357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.545774 (E_RNA) where: Base-Base interactions energy: -386.893 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.014 local terms energy: -147.143100 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -526.499678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.499678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.850140 (E_RNA) where: Base-Base interactions energy: -382.487 where: short stacking energy: -153.441 Base-Backbone interact. energy: -0.240 local terms energy: -144.123558 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -504.616680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.616680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.016110 (E_RNA) where: Base-Base interactions energy: -370.379 where: short stacking energy: -139.292 Base-Backbone interact. energy: -0.759 local terms energy: -133.878255 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -506.523799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.523799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.181789 (E_RNA) where: Base-Base interactions energy: -364.667 where: short stacking energy: -138.275 Base-Backbone interact. energy: -0.246 local terms energy: -142.268933 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -446.609422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.609422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.385683 (E_RNA) where: Base-Base interactions energy: -321.262 where: short stacking energy: -120.767 Base-Backbone interact. energy: -0.726 local terms energy: -130.402479 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -562.027275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.027275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.177732 (E_RNA) where: Base-Base interactions energy: -400.760 where: short stacking energy: -155.761 Base-Backbone interact. energy: -0.158 local terms energy: -161.260227 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -46.671 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: 106 Temperature: 0.950000 Total energy: -558.157373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.157373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.307118 (E_RNA) where: Base-Base interactions energy: -395.838 where: short stacking energy: -151.067 Base-Backbone interact. energy: -0.192 local terms energy: -162.277161 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -562.527390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.527390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.892686 (E_RNA) where: Base-Base interactions energy: -408.039 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.007 local terms energy: -156.951827 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -561.360141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.360141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.467148 (E_RNA) where: Base-Base interactions energy: -399.876 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.001 local terms energy: -161.589620 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -542.498476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.498476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.817707 (E_RNA) where: Base-Base interactions energy: -388.485 where: short stacking energy: -158.016 Base-Backbone interact. energy: -0.033 local terms energy: -154.299557 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -532.456823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.456823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.176292 (E_RNA) where: Base-Base interactions energy: -389.132 where: short stacking energy: -153.838 Base-Backbone interact. energy: -0.015 local terms energy: -144.038648 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -534.260759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.260759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.573030 (E_RNA) where: Base-Base interactions energy: -395.715 where: short stacking energy: -153.396 Base-Backbone interact. energy: -0.001 local terms energy: -138.856940 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -499.142303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.142303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.568169 (E_RNA) where: Base-Base interactions energy: -363.298 where: short stacking energy: -136.727 Base-Backbone interact. energy: -0.369 local terms energy: -140.428876 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.528 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -510.692227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.692227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.012995 (E_RNA) where: Base-Base interactions energy: -362.901 where: short stacking energy: -135.627 Base-Backbone interact. energy: -0.835 local terms energy: -147.277096 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -445.776978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.776978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.084036 (E_RNA) where: Base-Base interactions energy: -325.682 where: short stacking energy: -121.826 Base-Backbone interact. energy: -0.760 local terms energy: -124.641978 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 5.307 (S_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: 107 Temperature: 0.900000 Total energy: -577.046025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.046025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.235934 (E_RNA) where: Base-Base interactions energy: -412.850 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.012 local terms energy: -164.374065 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -578.568180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.568180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.840363 (E_RNA) where: Base-Base interactions energy: -411.391 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.001 local terms energy: -167.448451 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -49.133 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: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -556.321286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.321286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.460934 (E_RNA) where: Base-Base interactions energy: -396.163 where: short stacking energy: -157.506 Base-Backbone interact. energy: -0.251 local terms energy: -160.047712 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -49.552 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: 107 Temperature: 1.050000 Total energy: -548.590303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.590303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.970504 (E_RNA) where: Base-Base interactions energy: -395.328 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.038 local terms energy: -153.604907 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -47.307 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: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -535.932472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.932472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.063479 (E_RNA) where: Base-Base interactions energy: -378.828 where: short stacking energy: -145.725 Base-Backbone interact. energy: -0.213 local terms energy: -157.039477 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -536.116589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.116589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.539769 (E_RNA) where: Base-Base interactions energy: -390.541 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.022 local terms energy: -145.976714 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -45.317 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: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -523.086867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.086867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.513303 (E_RNA) where: Base-Base interactions energy: -374.435 where: short stacking energy: -146.613 Base-Backbone interact. energy: -0.232 local terms energy: -148.846695 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -45.803 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: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -517.657519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.657519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.377032 (E_RNA) where: Base-Base interactions energy: -366.742 where: short stacking energy: -144.756 Base-Backbone interact. energy: -0.001 local terms energy: -151.634052 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -44.833 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: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -505.571120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.571120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.361553 (E_RNA) where: Base-Base interactions energy: -385.783 where: short stacking energy: -150.619 Base-Backbone interact. energy: -0.046 local terms energy: -120.532763 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -428.514486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.514486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.419448 (E_RNA) where: Base-Base interactions energy: -311.949 where: short stacking energy: -120.366 Base-Backbone interact. energy: -0.312 local terms energy: -118.158490 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -578.522767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.522767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.606648 (E_RNA) where: Base-Base interactions energy: -419.378 where: short stacking energy: -160.062 Base-Backbone interact. energy: -0.010 local terms energy: -159.219285 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -50.498 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: 108 Temperature: 0.950000 Total energy: -572.774977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.774977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.893438 (E_RNA) where: Base-Base interactions energy: -407.422 where: short stacking energy: -160.607 Base-Backbone interact. energy: -0.152 local terms energy: -165.319450 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -553.941606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.941606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.976087 (E_RNA) where: Base-Base interactions energy: -403.171 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.006 local terms energy: -151.042043 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -546.799093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.799093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.064545 (E_RNA) where: Base-Base interactions energy: -397.450 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.008 local terms energy: -149.606667 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -47.918 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: 108 Temperature: 1.100000 Total energy: -541.900390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.900390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.434640 (E_RNA) where: Base-Base interactions energy: -393.757 where: short stacking energy: -153.172 Base-Backbone interact. energy: -0.011 local terms energy: -148.667346 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -47.872 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: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -525.788401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.788401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.943117 (E_RNA) where: Base-Base interactions energy: -388.623 where: short stacking energy: -149.794 Base-Backbone interact. energy: -0.011 local terms energy: -137.309456 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -520.587050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.587050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.668609 (E_RNA) where: Base-Base interactions energy: -382.344 where: short stacking energy: -143.618 Base-Backbone interact. energy: -0.018 local terms energy: -138.306940 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -43.049 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: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -515.944431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.944431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.342773 (E_RNA) where: Base-Base interactions energy: -378.819 where: short stacking energy: -146.167 Base-Backbone interact. energy: -0.016 local terms energy: -138.507961 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -504.803669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.803669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.055029 (E_RNA) where: Base-Base interactions energy: -369.362 where: short stacking energy: -144.201 Base-Backbone interact. energy: 0.530 local terms energy: -136.223577 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -435.497311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.497311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.089824 (E_RNA) where: Base-Base interactions energy: -315.828 where: short stacking energy: -118.115 Base-Backbone interact. energy: -0.550 local terms energy: -121.712133 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -568.583253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.583253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.862997 (E_RNA) where: Base-Base interactions energy: -400.760 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.020 local terms energy: -168.082745 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -50.770 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: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -555.994304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.994304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.272551 (E_RNA) where: Base-Base interactions energy: -404.464 where: short stacking energy: -160.526 Base-Backbone interact. energy: -0.158 local terms energy: -151.649909 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -551.000656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.000656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.090554 (E_RNA) where: Base-Base interactions energy: -400.039 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.013 local terms energy: -151.038650 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -558.843697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.843697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.972501 (E_RNA) where: Base-Base interactions energy: -405.408 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.154 local terms energy: -153.410088 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -549.894354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.894354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.916360 (E_RNA) where: Base-Base interactions energy: -394.911 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.002 local terms energy: -156.083526 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -532.147662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.147662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.563246 (E_RNA) where: Base-Base interactions energy: -392.422 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.006 local terms energy: -140.134978 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -518.637328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.637328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.258497 (E_RNA) where: Base-Base interactions energy: -377.944 where: short stacking energy: -141.599 Base-Backbone interact. energy: -0.004 local terms energy: -141.310600 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -43.702 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: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -504.856537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.856537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.959521 (E_RNA) where: Base-Base interactions energy: -371.205 where: short stacking energy: -140.278 Base-Backbone interact. energy: -0.343 local terms energy: -134.153781 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -501.417722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.417722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.069375 (E_RNA) where: Base-Base interactions energy: -362.213 where: short stacking energy: -137.610 Base-Backbone interact. energy: -0.013 local terms energy: -139.844077 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -442.025763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.025763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.638469 (E_RNA) where: Base-Base interactions energy: -324.014 where: short stacking energy: -124.804 Base-Backbone interact. energy: 2.532 local terms energy: -129.156252 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 8.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -577.158628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.158628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.647142 (E_RNA) where: Base-Base interactions energy: -412.741 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.092 local terms energy: -164.814482 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -49.885 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: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -557.440572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.440572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.757629 (E_RNA) where: Base-Base interactions energy: -402.012 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.077 local terms energy: -155.668521 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -46.568 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: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -553.120031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.120031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.297563 (E_RNA) where: Base-Base interactions energy: -399.676 where: short stacking energy: -158.994 Base-Backbone interact. energy: -0.002 local terms energy: -153.619395 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -46.210 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: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -544.758011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.758011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.167747 (E_RNA) where: Base-Base interactions energy: -394.417 where: short stacking energy: -153.406 Base-Backbone interact. energy: -0.001 local terms energy: -150.748887 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -521.715531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.715531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.095063 (E_RNA) where: Base-Base interactions energy: -381.098 where: short stacking energy: -150.893 Base-Backbone interact. energy: -0.401 local terms energy: -140.595951 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -534.850053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.850053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.201816 (E_RNA) where: Base-Base interactions energy: -391.803 where: short stacking energy: -150.636 Base-Backbone interact. energy: -0.038 local terms energy: -143.360660 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -43.145 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: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -520.241041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.241041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.864010 (E_RNA) where: Base-Base interactions energy: -389.224 where: short stacking energy: -151.102 Base-Backbone interact. energy: -0.113 local terms energy: -131.694141 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -526.194202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.194202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.381150 (E_RNA) where: Base-Base interactions energy: -384.703 where: short stacking energy: -153.118 Base-Backbone interact. energy: -0.095 local terms energy: -141.583182 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -480.192027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.192027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.802422 (E_RNA) where: Base-Base interactions energy: -345.816 where: short stacking energy: -128.181 Base-Backbone interact. energy: -0.011 local terms energy: -134.975524 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -41.179 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: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -413.241775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.241775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.880363 (E_RNA) where: Base-Base interactions energy: -304.305 where: short stacking energy: -110.718 Base-Backbone interact. energy: -0.253 local terms energy: -114.322209 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -28.286 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -573.374576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.374576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.559162 (E_RNA) where: Base-Base interactions energy: -409.068 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.005 local terms energy: -164.486435 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -560.307620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.307620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.505387 (E_RNA) where: Base-Base interactions energy: -399.576 where: short stacking energy: -160.827 Base-Backbone interact. energy: -0.175 local terms energy: -160.754354 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -46.609 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: 111 Temperature: 1.000000 Total energy: -557.481100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.481100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.647295 (E_RNA) where: Base-Base interactions energy: -400.677 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.010 local terms energy: -157.623681 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -560.702021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.702021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.115560 (E_RNA) where: Base-Base interactions energy: -400.283 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.006 local terms energy: -160.826880 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -48.751 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: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -535.544834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.544834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.849544 (E_RNA) where: Base-Base interactions energy: -400.978 where: short stacking energy: -154.608 Base-Backbone interact. energy: -0.243 local terms energy: -134.628549 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -43.280 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: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -524.750577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.750577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.215293 (E_RNA) where: Base-Base interactions energy: -386.704 where: short stacking energy: -153.161 Base-Backbone interact. energy: -0.540 local terms energy: -137.971416 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -46.778 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: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -506.719474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.719474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.051199 (E_RNA) where: Base-Base interactions energy: -372.158 where: short stacking energy: -145.173 Base-Backbone interact. energy: -0.088 local terms energy: -134.805022 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -40.788 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: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -501.526885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.526885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.939083 (E_RNA) where: Base-Base interactions energy: -370.702 where: short stacking energy: -143.988 Base-Backbone interact. energy: -0.053 local terms energy: -131.184066 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -509.434643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.434643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.977142 (E_RNA) where: Base-Base interactions energy: -368.015 where: short stacking energy: -146.185 Base-Backbone interact. energy: -0.052 local terms energy: -146.286900 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.377 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -461.329506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.329506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.466662 (E_RNA) where: Base-Base interactions energy: -335.273 where: short stacking energy: -128.096 Base-Backbone interact. energy: -0.011 local terms energy: -129.183175 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -573.050284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.050284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.290440 (E_RNA) where: Base-Base interactions energy: -410.461 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.211 local terms energy: -162.617910 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -572.631588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.631588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.897876 (E_RNA) where: Base-Base interactions energy: -405.923 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.007 local terms energy: -166.967861 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -50.902 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: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -560.156212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.156212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.323467 (E_RNA) where: Base-Base interactions energy: -407.501 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.005 local terms energy: -152.818029 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -554.858649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.858649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.129191 (E_RNA) where: Base-Base interactions energy: -397.300 where: short stacking energy: -153.180 Base-Backbone interact. energy: -0.035 local terms energy: -157.793928 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -44.514 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: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -536.640862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.640862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.936832 (E_RNA) where: Base-Base interactions energy: -379.050 where: short stacking energy: -151.231 Base-Backbone interact. energy: -0.001 local terms energy: -157.885648 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -540.104442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.104442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.292991 (E_RNA) where: Base-Base interactions energy: -400.350 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.023 local terms energy: -139.919075 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -50.024 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: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -517.409676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.409676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.710001 (E_RNA) where: Base-Base interactions energy: -385.897 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.016 local terms energy: -132.448503 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -514.336292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.336292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.544870 (E_RNA) where: Base-Base interactions energy: -378.644 where: short stacking energy: -143.520 Base-Backbone interact. energy: 0.403 local terms energy: -136.303315 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -45.693 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: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -515.000867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.000867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.614953 (E_RNA) where: Base-Base interactions energy: -381.404 where: short stacking energy: -149.531 Base-Backbone interact. energy: -0.002 local terms energy: -136.688856 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.480 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -484.669070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.669070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.603558 (E_RNA) where: Base-Base interactions energy: -357.432 where: short stacking energy: -136.026 Base-Backbone interact. energy: -0.311 local terms energy: -128.824478 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -574.426272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.426272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.783588 (E_RNA) where: Base-Base interactions energy: -413.361 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.008 local terms energy: -161.414870 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -562.773517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.773517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.983445 (E_RNA) where: Base-Base interactions energy: -397.200 where: short stacking energy: -148.309 Base-Backbone interact. energy: -0.008 local terms energy: -166.255842 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -553.221344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.221344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.389267 (E_RNA) where: Base-Base interactions energy: -396.357 where: short stacking energy: -150.040 Base-Backbone interact. energy: -0.033 local terms energy: -156.999229 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -546.644630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.644630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.460298 (E_RNA) where: Base-Base interactions energy: -392.933 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.136 local terms energy: -155.125878 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -558.565295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.565295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.734427 (E_RNA) where: Base-Base interactions energy: -407.939 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.418 local terms energy: -150.377177 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -44.865 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: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -538.690426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.690426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.823280 (E_RNA) where: Base-Base interactions energy: -396.094 where: short stacking energy: -155.832 Base-Backbone interact. energy: -0.001 local terms energy: -142.728148 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -503.689163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.689163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.898048 (E_RNA) where: Base-Base interactions energy: -378.488 where: short stacking energy: -147.386 Base-Backbone interact. energy: -0.774 local terms energy: -124.636707 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -520.735996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.735996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.097577 (E_RNA) where: Base-Base interactions energy: -379.443 where: short stacking energy: -147.377 Base-Backbone interact. energy: -0.037 local terms energy: -141.617921 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -514.690253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.690253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.968277 (E_RNA) where: Base-Base interactions energy: -369.765 where: short stacking energy: -143.925 Base-Backbone interact. energy: -0.040 local terms energy: -145.163360 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -47.164 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: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -504.900935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.900935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.086211 (E_RNA) where: Base-Base interactions energy: -369.817 where: short stacking energy: -141.106 Base-Backbone interact. energy: -0.009 local terms energy: -135.260763 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -43.315 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: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -575.187043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.187043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.578526 (E_RNA) where: Base-Base interactions energy: -408.700 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.080 local terms energy: -166.798125 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -47.519 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: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -568.435448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.435448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.701453 (E_RNA) where: Base-Base interactions energy: -409.519 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.289 local terms energy: -158.893442 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -50.319 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: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -564.162911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.162911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.342902 (E_RNA) where: Base-Base interactions energy: -404.820 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.414 local terms energy: -159.109228 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -554.772862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.772862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.873410 (E_RNA) where: Base-Base interactions energy: -404.852 where: short stacking energy: -153.009 Base-Backbone interact. energy: -0.128 local terms energy: -151.154056 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -541.275162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.275162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.418155 (E_RNA) where: Base-Base interactions energy: -393.954 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.042 local terms energy: -147.939370 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -527.100416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.100416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.468365 (E_RNA) where: Base-Base interactions energy: -391.152 where: short stacking energy: -152.602 Base-Backbone interact. energy: -0.010 local terms energy: -136.305982 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -515.105695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.105695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.721118 (E_RNA) where: Base-Base interactions energy: -384.133 where: short stacking energy: -152.375 Base-Backbone interact. energy: -0.587 local terms energy: -131.000943 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -500.148146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.148146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.025099 (E_RNA) where: Base-Base interactions energy: -363.297 where: short stacking energy: -137.207 Base-Backbone interact. energy: -0.078 local terms energy: -139.335367 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -511.320856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.320856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.565541 (E_RNA) where: Base-Base interactions energy: -372.898 where: short stacking energy: -148.423 Base-Backbone interact. energy: -0.005 local terms energy: -141.127045 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -493.395034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.395034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.764580 (E_RNA) where: Base-Base interactions energy: -383.959 where: short stacking energy: -146.350 Base-Backbone interact. energy: -0.289 local terms energy: -112.087059 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -5.880 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.571 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -572.428560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.428560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.150641 (E_RNA) where: Base-Base interactions energy: -413.884 where: short stacking energy: -169.413 Base-Backbone interact. energy: -0.005 local terms energy: -159.262127 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -563.318481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.318481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.576137 (E_RNA) where: Base-Base interactions energy: -404.760 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.001 local terms energy: -158.814793 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -46.288 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: 115 Temperature: 1.000000 Total energy: -553.024458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.024458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.258636 (E_RNA) where: Base-Base interactions energy: -397.304 where: short stacking energy: -159.596 Base-Backbone interact. energy: -0.218 local terms energy: -155.736888 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -47.491 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: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -541.446792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.446792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.852442 (E_RNA) where: Base-Base interactions energy: -395.584 where: short stacking energy: -160.432 Base-Backbone interact. energy: 0.749 local terms energy: -147.016696 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -45.637 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: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -525.053968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.053968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.425238 (E_RNA) where: Base-Base interactions energy: -369.507 where: short stacking energy: -145.057 Base-Backbone interact. energy: -0.034 local terms energy: -155.884548 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -45.427 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: 115 Temperature: 1.150000 Total energy: -517.774962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.774962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.642593 (E_RNA) where: Base-Base interactions energy: -381.265 where: short stacking energy: -145.985 Base-Backbone interact. energy: -0.015 local terms energy: -137.362164 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -499.596475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.596475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.947065 (E_RNA) where: Base-Base interactions energy: -360.478 where: short stacking energy: -137.176 Base-Backbone interact. energy: -0.521 local terms energy: -138.947954 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -40.150 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: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -503.984687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.984687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.199420 (E_RNA) where: Base-Base interactions energy: -372.489 where: short stacking energy: -144.466 Base-Backbone interact. energy: 0.137 local terms energy: -135.749113 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.902 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -501.677043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.677043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.450309 (E_RNA) where: Base-Base interactions energy: -356.178 where: short stacking energy: -135.855 Base-Backbone interact. energy: -0.150 local terms energy: -146.122844 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -41.694 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: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -492.812059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.812059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.407066 (E_RNA) where: Base-Base interactions energy: -364.793 where: short stacking energy: -134.460 Base-Backbone interact. energy: -0.005 local terms energy: -130.824075 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -575.829704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.829704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.879774 (E_RNA) where: Base-Base interactions energy: -412.305 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.050 local terms energy: -163.524600 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -571.483077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.483077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.753470 (E_RNA) where: Base-Base interactions energy: -404.442 where: short stacking energy: -159.165 Base-Backbone interact. energy: 1.179 local terms energy: -168.490333 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -51.943 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: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -556.022237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.022237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.296998 (E_RNA) where: Base-Base interactions energy: -401.460 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.001 local terms energy: -155.369271 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -541.135996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.135996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.590880 (E_RNA) where: Base-Base interactions energy: -391.224 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.001 local terms energy: -150.365947 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -538.335568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.335568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.491679 (E_RNA) where: Base-Base interactions energy: -389.993 where: short stacking energy: -151.598 Base-Backbone interact. energy: -0.211 local terms energy: -148.287133 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -49.904 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: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -534.439168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.439168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.954420 (E_RNA) where: Base-Base interactions energy: -393.607 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.003 local terms energy: -141.344248 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -514.305664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.305664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.423972 (E_RNA) where: Base-Base interactions energy: -372.506 where: short stacking energy: -144.546 Base-Backbone interact. energy: -0.275 local terms energy: -141.712920 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -506.711444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.711444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.882657 (E_RNA) where: Base-Base interactions energy: -377.339 where: short stacking energy: -146.236 Base-Backbone interact. energy: -0.028 local terms energy: -129.515862 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -42.923 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: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -498.630799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.630799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.360207 (E_RNA) where: Base-Base interactions energy: -365.035 where: short stacking energy: -145.822 Base-Backbone interact. energy: -0.006 local terms energy: -134.319525 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -44.513 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: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -501.091583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.091583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.428886 (E_RNA) where: Base-Base interactions energy: -364.580 where: short stacking energy: -143.007 Base-Backbone interact. energy: -0.140 local terms energy: -137.226293 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -572.798587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.798587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.098070 (E_RNA) where: Base-Base interactions energy: -418.364 where: short stacking energy: -172.428 Base-Backbone interact. energy: -0.007 local terms energy: -154.727527 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -559.668143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.668143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.970231 (E_RNA) where: Base-Base interactions energy: -399.342 where: short stacking energy: -160.345 Base-Backbone interact. energy: -0.013 local terms energy: -160.614398 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -44.272 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: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -556.028286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.028286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.375872 (E_RNA) where: Base-Base interactions energy: -407.762 where: short stacking energy: -162.971 Base-Backbone interact. energy: 0.023 local terms energy: -148.636566 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -47.492 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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -541.283815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.283815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.719465 (E_RNA) where: Base-Base interactions energy: -401.904 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.008 local terms energy: -139.807469 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -544.088305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.088305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.394303 (E_RNA) where: Base-Base interactions energy: -391.937 where: short stacking energy: -154.239 Base-Backbone interact. energy: -0.011 local terms energy: -152.446044 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -49.843 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: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -531.357196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.357196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.509908 (E_RNA) where: Base-Base interactions energy: -384.949 where: short stacking energy: -155.286 Base-Backbone interact. energy: -0.001 local terms energy: -146.559419 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -527.806141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.806141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.408675 (E_RNA) where: Base-Base interactions energy: -381.858 where: short stacking energy: -147.207 Base-Backbone interact. energy: -0.087 local terms energy: -146.463391 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -535.358176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.358176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.645815 (E_RNA) where: Base-Base interactions energy: -393.925 where: short stacking energy: -158.250 Base-Backbone interact. energy: 0.116 local terms energy: -142.160739 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -515.787637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.787637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.209587 (E_RNA) where: Base-Base interactions energy: -375.125 where: short stacking energy: -145.444 Base-Backbone interact. energy: -0.300 local terms energy: -140.784049 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -44.964 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: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -491.821597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.821597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.520553 (E_RNA) where: Base-Base interactions energy: -358.143 where: short stacking energy: -133.424 Base-Backbone interact. energy: -0.071 local terms energy: -135.028115 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -583.127802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.127802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.327679 (E_RNA) where: Base-Base interactions energy: -424.370 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.002 local terms energy: -158.956614 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -573.055967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.055967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.567022 (E_RNA) where: Base-Base interactions energy: -402.064 where: short stacking energy: -163.809 Base-Backbone interact. energy: -1.153 local terms energy: -170.350241 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -48.439 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: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -550.399561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.399561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.768064 (E_RNA) where: Base-Base interactions energy: -400.833 where: short stacking energy: -153.447 Base-Backbone interact. energy: -0.008 local terms energy: -149.927102 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -47.470 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: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -547.871654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.871654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.398759 (E_RNA) where: Base-Base interactions energy: -394.723 where: short stacking energy: -159.938 Base-Backbone interact. energy: -0.003 local terms energy: -153.672211 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -45.964 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: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -547.712470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.712470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.946986 (E_RNA) where: Base-Base interactions energy: -399.008 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.010 local terms energy: -148.928790 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -47.305 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: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -537.768986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.768986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.886400 (E_RNA) where: Base-Base interactions energy: -385.559 where: short stacking energy: -149.246 Base-Backbone interact. energy: -0.133 local terms energy: -152.195170 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -528.602427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.602427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.196906 (E_RNA) where: Base-Base interactions energy: -389.467 where: short stacking energy: -150.719 Base-Backbone interact. energy: -0.007 local terms energy: -139.722666 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -47.356 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: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -510.655097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.655097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.905865 (E_RNA) where: Base-Base interactions energy: -378.087 where: short stacking energy: -149.808 Base-Backbone interact. energy: -0.017 local terms energy: -132.801919 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -45.108 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: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -501.514626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.514626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.828410 (E_RNA) where: Base-Base interactions energy: -370.084 where: short stacking energy: -135.355 Base-Backbone interact. energy: -0.210 local terms energy: -131.534645 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -41.330 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: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -485.158600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.158600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.551073 (E_RNA) where: Base-Base interactions energy: -361.504 where: short stacking energy: -131.443 Base-Backbone interact. energy: 0.246 local terms energy: -127.238012 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.944 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -575.007505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.007505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.216567 (E_RNA) where: Base-Base interactions energy: -414.473 where: short stacking energy: -164.035 Base-Backbone interact. energy: -0.001 local terms energy: -160.743236 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -51.301 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: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -569.711524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.711524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.963586 (E_RNA) where: Base-Base interactions energy: -400.873 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.002 local terms energy: -169.088157 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -47.888 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: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -563.404752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.404752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.586850 (E_RNA) where: Base-Base interactions energy: -409.511 where: short stacking energy: -154.336 Base-Backbone interact. energy: -0.092 local terms energy: -153.982879 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -551.291144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.291144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.539601 (E_RNA) where: Base-Base interactions energy: -398.954 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.048 local terms energy: -152.538218 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -552.907071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.907071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.038829 (E_RNA) where: Base-Base interactions energy: -405.776 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.005 local terms energy: -147.257994 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -540.056639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.056639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.567530 (E_RNA) where: Base-Base interactions energy: -387.575 where: short stacking energy: -150.663 Base-Backbone interact. energy: -0.611 local terms energy: -152.382018 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -534.986003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.986003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.134803 (E_RNA) where: Base-Base interactions energy: -382.675 where: short stacking energy: -145.965 Base-Backbone interact. energy: -0.002 local terms energy: -152.458154 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -44.967 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: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -519.284081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.284081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.546880 (E_RNA) where: Base-Base interactions energy: -371.905 where: short stacking energy: -144.782 Base-Backbone interact. energy: -0.758 local terms energy: -146.883351 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -516.967808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.967808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.765904 (E_RNA) where: Base-Base interactions energy: -369.899 where: short stacking energy: -149.935 Base-Backbone interact. energy: -0.067 local terms energy: -147.799644 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -47.294 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: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -485.523049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.523049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.462397 (E_RNA) where: Base-Base interactions energy: -352.017 where: short stacking energy: -133.622 Base-Backbone interact. energy: -0.090 local terms energy: -134.355358 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -40.029 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: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -576.416429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.416429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.713973 (E_RNA) where: Base-Base interactions energy: -412.547 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.036 local terms energy: -164.130796 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -560.858024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.858024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.065973 (E_RNA) where: Base-Base interactions energy: -407.200 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.043 local terms energy: -153.822703 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -560.728617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.728617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.116880 (E_RNA) where: Base-Base interactions energy: -400.874 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.001 local terms energy: -160.241788 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -50.557 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: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -551.446644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.446644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.829692 (E_RNA) where: Base-Base interactions energy: -392.997 where: short stacking energy: -149.444 Base-Backbone interact. energy: -0.005 local terms energy: -158.827474 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -530.623130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.623130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.071877 (E_RNA) where: Base-Base interactions energy: -384.095 where: short stacking energy: -153.549 Base-Backbone interact. energy: 0.311 local terms energy: -147.288186 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -533.546408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.546408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.895431 (E_RNA) where: Base-Base interactions energy: -381.731 where: short stacking energy: -146.967 Base-Backbone interact. energy: -0.144 local terms energy: -152.020192 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -522.471570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.471570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.736346 (E_RNA) where: Base-Base interactions energy: -383.099 where: short stacking energy: -147.060 Base-Backbone interact. energy: -0.082 local terms energy: -139.768992 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -520.660931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.660931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.511361 (E_RNA) where: Base-Base interactions energy: -382.455 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.001 local terms energy: -139.055540 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -44.696 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: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -495.759129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.759129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.350620 (E_RNA) where: Base-Base interactions energy: -362.338 where: short stacking energy: -142.318 Base-Backbone interact. energy: -0.015 local terms energy: -133.998053 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -492.115633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.115633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.225419 (E_RNA) where: Base-Base interactions energy: -364.687 where: short stacking energy: -141.963 Base-Backbone interact. energy: 3.088 local terms energy: -131.767951 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -563.734410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.734410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.207851 (E_RNA) where: Base-Base interactions energy: -410.633 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.008 local terms energy: -153.567163 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -48.617 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: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -561.875727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.875727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.959244 (E_RNA) where: Base-Base interactions energy: -407.373 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.017 local terms energy: -154.568733 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -44.226 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: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -574.146696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.146696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.312796 (E_RNA) where: Base-Base interactions energy: -407.110 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.407 local terms energy: -166.795530 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -48.060 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: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -545.147836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.147836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.505557 (E_RNA) where: Base-Base interactions energy: -388.725 where: short stacking energy: -150.988 Base-Backbone interact. energy: -0.058 local terms energy: -156.722985 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -545.030725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.030725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.286734 (E_RNA) where: Base-Base interactions energy: -393.758 where: short stacking energy: -157.697 Base-Backbone interact. energy: -0.018 local terms energy: -151.510786 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -46.277 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: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -534.501156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.501156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.627079 (E_RNA) where: Base-Base interactions energy: -386.838 where: short stacking energy: -151.256 Base-Backbone interact. energy: -0.047 local terms energy: -147.741469 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -504.052274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.052274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.965368 (E_RNA) where: Base-Base interactions energy: -375.600 where: short stacking energy: -142.874 Base-Backbone interact. energy: -0.029 local terms energy: -129.335706 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -42.494 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: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -512.055858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.055858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.957432 (E_RNA) where: Base-Base interactions energy: -369.370 where: short stacking energy: -147.030 Base-Backbone interact. energy: -0.023 local terms energy: -143.564461 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -42.976 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: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -513.496670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.496670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.458770 (E_RNA) where: Base-Base interactions energy: -370.423 where: short stacking energy: -149.518 Base-Backbone interact. energy: -0.001 local terms energy: -144.034346 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -491.347208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.347208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.963281 (E_RNA) where: Base-Base interactions energy: -362.241 where: short stacking energy: -136.195 Base-Backbone interact. energy: -0.254 local terms energy: -133.729275 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.260 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -570.543643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.543643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.588275 (E_RNA) where: Base-Base interactions energy: -409.050 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.001 local terms energy: -161.537278 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -566.960808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.960808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.049439 (E_RNA) where: Base-Base interactions energy: -404.778 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.520 local terms energy: -162.751623 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -548.319002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.319002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.421574 (E_RNA) where: Base-Base interactions energy: -395.036 where: short stacking energy: -151.782 Base-Backbone interact. energy: -0.003 local terms energy: -153.382130 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -555.053023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.053023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.267538 (E_RNA) where: Base-Base interactions energy: -394.435 where: short stacking energy: -159.113 Base-Backbone interact. energy: -0.004 local terms energy: -160.828398 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -49.995 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: 122 Temperature: 1.100000 Total energy: -538.643591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.643591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.795550 (E_RNA) where: Base-Base interactions energy: -395.669 where: short stacking energy: -155.463 Base-Backbone interact. energy: -0.011 local terms energy: -143.115121 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -43.154 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: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -529.835862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.835862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.288919 (E_RNA) where: Base-Base interactions energy: -386.299 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.002 local terms energy: -143.988154 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -514.428135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.428135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.669464 (E_RNA) where: Base-Base interactions energy: -374.001 where: short stacking energy: -148.830 Base-Backbone interact. energy: -0.001 local terms energy: -140.666899 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -505.644917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.644917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.986808 (E_RNA) where: Base-Base interactions energy: -372.084 where: short stacking energy: -139.001 Base-Backbone interact. energy: -0.010 local terms energy: -133.892319 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -38.564 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: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -518.227744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.227744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.854851 (E_RNA) where: Base-Base interactions energy: -371.974 where: short stacking energy: -144.013 Base-Backbone interact. energy: -0.017 local terms energy: -146.863197 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -499.751626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.751626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.088103 (E_RNA) where: Base-Base interactions energy: -375.646 where: short stacking energy: -146.352 Base-Backbone interact. energy: -0.001 local terms energy: -124.440511 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -575.145284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.145284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.428036 (E_RNA) where: Base-Base interactions energy: -407.169 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.001 local terms energy: -168.257872 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -570.862348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.862348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.981662 (E_RNA) where: Base-Base interactions energy: -405.423 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.597 local terms energy: -164.962050 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -47.448 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: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -559.157292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.157292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.205059 (E_RNA) where: Base-Base interactions energy: -402.038 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.000 local terms energy: -157.166989 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -48.871 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: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -549.757256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.757256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.311659 (E_RNA) where: Base-Base interactions energy: -396.518 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.254 local terms energy: -153.539509 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -534.970715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.970715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.243568 (E_RNA) where: Base-Base interactions energy: -394.046 where: short stacking energy: -152.392 Base-Backbone interact. energy: -0.082 local terms energy: -141.114789 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -45.061 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: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -540.545688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.545688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.368200 (E_RNA) where: Base-Base interactions energy: -399.602 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.005 local terms energy: -142.499692 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -526.991690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.991690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.405231 (E_RNA) where: Base-Base interactions energy: -396.856 where: short stacking energy: -158.876 Base-Backbone interact. energy: 2.590 local terms energy: -133.138975 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -534.097731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.097731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.381197 (E_RNA) where: Base-Base interactions energy: -381.064 where: short stacking energy: -150.114 Base-Backbone interact. energy: -0.049 local terms energy: -153.267679 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -509.227514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.227514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.666761 (E_RNA) where: Base-Base interactions energy: -365.256 where: short stacking energy: -137.201 Base-Backbone interact. energy: -0.088 local terms energy: -144.322885 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -43.771 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: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -512.647113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.647113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.122522 (E_RNA) where: Base-Base interactions energy: -381.555 where: short stacking energy: -145.465 Base-Backbone interact. energy: -0.313 local terms energy: -131.254108 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -569.150388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.150388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.244630 (E_RNA) where: Base-Base interactions energy: -408.568 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.013 local terms energy: -161.048341 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.094 (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: 124 Temperature: 0.950000 Total energy: -573.661729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.661729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.838639 (E_RNA) where: Base-Base interactions energy: -404.592 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.163 local terms energy: -169.083658 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -554.055612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.055612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.264284 (E_RNA) where: Base-Base interactions energy: -401.029 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.001 local terms energy: -153.329926 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -548.903129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.903129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.008285 (E_RNA) where: Base-Base interactions energy: -396.443 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.099 local terms energy: -152.466962 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -48.859 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: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -546.484768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.484768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.815230 (E_RNA) where: Base-Base interactions energy: -387.791 where: short stacking energy: -158.455 Base-Backbone interact. energy: -1.167 local terms energy: -157.857334 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -544.108605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.108605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.416784 (E_RNA) where: Base-Base interactions energy: -399.460 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.004 local terms energy: -144.952740 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -519.250484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.250484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.505154 (E_RNA) where: Base-Base interactions energy: -376.732 where: short stacking energy: -141.719 Base-Backbone interact. energy: 0.349 local terms energy: -143.121928 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -529.802009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.802009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.931382 (E_RNA) where: Base-Base interactions energy: -391.727 where: short stacking energy: -154.482 Base-Backbone interact. energy: -0.044 local terms energy: -138.160792 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -44.704 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: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -502.350940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.350940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.138515 (E_RNA) where: Base-Base interactions energy: -360.550 where: short stacking energy: -134.917 Base-Backbone interact. energy: -0.187 local terms energy: -142.401598 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -42.031 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: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -490.720945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.720945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.163480 (E_RNA) where: Base-Base interactions energy: -358.423 where: short stacking energy: -135.006 Base-Backbone interact. energy: -0.755 local terms energy: -131.985497 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -42.596 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: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -575.223670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.223670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.733361 (E_RNA) where: Base-Base interactions energy: -408.392 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.007 local terms energy: -167.334774 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -570.577862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.577862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.956534 (E_RNA) where: Base-Base interactions energy: -412.703 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.154 local terms energy: -158.098767 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -552.851404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.851404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.477763 (E_RNA) where: Base-Base interactions energy: -397.923 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.001 local terms energy: -155.554210 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -547.760099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.760099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.977641 (E_RNA) where: Base-Base interactions energy: -404.814 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.003 local terms energy: -143.161287 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -46.153 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: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -547.679074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.679074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.948244 (E_RNA) where: Base-Base interactions energy: -398.004 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.006 local terms energy: -149.938498 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -46.891 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: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -535.513046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.513046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.855980 (E_RNA) where: Base-Base interactions energy: -397.558 where: short stacking energy: -155.123 Base-Backbone interact. energy: -0.013 local terms energy: -138.285095 where: bonds (distance) C4'-P energy: -11.438 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -525.637500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.637500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.812242 (E_RNA) where: Base-Base interactions energy: -380.645 where: short stacking energy: -146.288 Base-Backbone interact. energy: -0.016 local terms energy: -145.151547 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -513.236659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.236659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.981585 (E_RNA) where: Base-Base interactions energy: -387.624 where: short stacking energy: -153.534 Base-Backbone interact. energy: -0.310 local terms energy: -126.047396 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -498.058058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.058058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.259133 (E_RNA) where: Base-Base interactions energy: -368.935 where: short stacking energy: -140.905 Base-Backbone interact. energy: -0.123 local terms energy: -129.200583 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -42.873 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: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -489.907398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.907398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.402042 (E_RNA) where: Base-Base interactions energy: -362.960 where: short stacking energy: -141.533 Base-Backbone interact. energy: -0.002 local terms energy: -127.440656 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -571.002748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.002748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.320493 (E_RNA) where: Base-Base interactions energy: -406.524 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.632 local terms energy: -164.164424 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -569.260991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.260991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.644137 (E_RNA) where: Base-Base interactions energy: -402.953 where: short stacking energy: -159.617 Base-Backbone interact. energy: -0.163 local terms energy: -166.528272 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -558.536832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.536832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.655233 (E_RNA) where: Base-Base interactions energy: -406.470 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.001 local terms energy: -155.974465 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -545.800249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.800249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.202252 (E_RNA) where: Base-Base interactions energy: -395.111 where: short stacking energy: -149.516 Base-Backbone interact. energy: -0.028 local terms energy: -151.062723 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -532.424267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.424267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.670332 (E_RNA) where: Base-Base interactions energy: -387.506 where: short stacking energy: -146.108 Base-Backbone interact. energy: -0.001 local terms energy: -145.163118 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -42.520 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: 126 Temperature: 1.150000 Total energy: -534.786086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.786086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.094014 (E_RNA) where: Base-Base interactions energy: -384.474 where: short stacking energy: -148.131 Base-Backbone interact. energy: -0.001 local terms energy: -150.618838 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -518.913422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.913422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.657888 (E_RNA) where: Base-Base interactions energy: -387.173 where: short stacking energy: -153.962 Base-Backbone interact. energy: 0.142 local terms energy: -132.627046 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -509.828343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.828343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.182661 (E_RNA) where: Base-Base interactions energy: -372.882 where: short stacking energy: -144.838 Base-Backbone interact. energy: -0.013 local terms energy: -137.288201 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -43.948 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: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -499.529894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.529894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.832870 (E_RNA) where: Base-Base interactions energy: -370.011 where: short stacking energy: -140.783 Base-Backbone interact. energy: -0.061 local terms energy: -129.761506 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -501.409319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.409319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.744495 (E_RNA) where: Base-Base interactions energy: -369.765 where: short stacking energy: -146.799 Base-Backbone interact. energy: -0.282 local terms energy: -131.698340 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -580.165968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.165968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.355835 (E_RNA) where: Base-Base interactions energy: -412.346 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.041 local terms energy: -167.968747 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -50.199 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: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -564.116121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.116121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.493957 (E_RNA) where: Base-Base interactions energy: -407.475 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.003 local terms energy: -157.016626 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -47.493 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: 127 Temperature: 1.000000 Total energy: -555.265985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.265985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.378540 (E_RNA) where: Base-Base interactions energy: -406.786 where: short stacking energy: -154.711 Base-Backbone interact. energy: -0.459 local terms energy: -148.828443 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -544.346014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.346014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.564043 (E_RNA) where: Base-Base interactions energy: -396.122 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.001 local terms energy: -148.441090 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -47.384 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: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -546.409386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.409386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.011822 (E_RNA) where: Base-Base interactions energy: -392.815 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.123 local terms energy: -154.073463 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -46.340 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: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -522.816920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.816920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.316782 (E_RNA) where: Base-Base interactions energy: -384.038 where: short stacking energy: -153.189 Base-Backbone interact. energy: 1.424 local terms energy: -145.569169 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -44.249 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.866 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -529.693329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.693329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.906649 (E_RNA) where: Base-Base interactions energy: -393.402 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.002 local terms energy: -136.502995 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -45.725 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: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -514.728885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.728885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.119021 (E_RNA) where: Base-Base interactions energy: -383.631 where: short stacking energy: -144.822 Base-Backbone interact. energy: -0.358 local terms energy: -131.130319 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -502.712110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.712110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.396372 (E_RNA) where: Base-Base interactions energy: -369.855 where: short stacking energy: -144.847 Base-Backbone interact. energy: -0.015 local terms energy: -133.819197 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 0.684 (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: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -484.930378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.930378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.847393 (E_RNA) where: Base-Base interactions energy: -355.684 where: short stacking energy: -138.979 Base-Backbone interact. energy: -0.646 local terms energy: -134.517219 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -575.237243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.237243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.625789 (E_RNA) where: Base-Base interactions energy: -409.010 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.153 local terms energy: -166.462211 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -45.996 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: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -568.643591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.643591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.804223 (E_RNA) where: Base-Base interactions energy: -411.458 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.271 local terms energy: -157.074968 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -46.814 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: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -558.199339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.199339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.805576 (E_RNA) where: Base-Base interactions energy: -397.551 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.588 local terms energy: -161.304602 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -559.127340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.127340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.262855 (E_RNA) where: Base-Base interactions energy: -400.980 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.001 local terms energy: -158.282324 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -548.466903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.466903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.990686 (E_RNA) where: Base-Base interactions energy: -395.791 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.001 local terms energy: -153.198001 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -528.863055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.863055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.091388 (E_RNA) where: Base-Base interactions energy: -379.936 where: short stacking energy: -142.046 Base-Backbone interact. energy: -0.277 local terms energy: -148.878503 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -528.107334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.107334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.704695 (E_RNA) where: Base-Base interactions energy: -374.562 where: short stacking energy: -143.307 Base-Backbone interact. energy: -1.597 local terms energy: -152.545324 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -45.815 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: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -511.150692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.150692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.607025 (E_RNA) where: Base-Base interactions energy: -378.080 where: short stacking energy: -148.750 Base-Backbone interact. energy: -0.004 local terms energy: -133.522612 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -43.231 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: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -504.241211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.241211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.259019 (E_RNA) where: Base-Base interactions energy: -369.680 where: short stacking energy: -147.894 Base-Backbone interact. energy: 2.064 local terms energy: -137.642985 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -498.324296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.324296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.148414 (E_RNA) where: Base-Base interactions energy: -358.725 where: short stacking energy: -131.879 Base-Backbone interact. energy: -0.313 local terms energy: -140.178085 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -576.251454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.251454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.368727 (E_RNA) where: Base-Base interactions energy: -410.246 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.008 local terms energy: -166.114069 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -49.334 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: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -554.775085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.775085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.052216 (E_RNA) where: Base-Base interactions energy: -396.140 where: short stacking energy: -157.587 Base-Backbone interact. energy: -0.003 local terms energy: -158.909095 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -45.131 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: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -544.319304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.319304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.661401 (E_RNA) where: Base-Base interactions energy: -398.424 where: short stacking energy: -152.689 Base-Backbone interact. energy: -0.228 local terms energy: -146.009314 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -548.017822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.017822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.181908 (E_RNA) where: Base-Base interactions energy: -395.312 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.007 local terms energy: -152.863420 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -45.721 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: 129 Temperature: 1.100000 Total energy: -547.464897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.464897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.161953 (E_RNA) where: Base-Base interactions energy: -396.710 where: short stacking energy: -154.731 Base-Backbone interact. energy: -0.007 local terms energy: -151.444697 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -43.333 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: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -533.117315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.117315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.847448 (E_RNA) where: Base-Base interactions energy: -386.799 where: short stacking energy: -151.600 Base-Backbone interact. energy: -0.126 local terms energy: -146.922666 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -521.222731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.222731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.038786 (E_RNA) where: Base-Base interactions energy: -379.632 where: short stacking energy: -146.804 Base-Backbone interact. energy: -0.113 local terms energy: -142.293593 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -519.795932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.795932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.393031 (E_RNA) where: Base-Base interactions energy: -376.672 where: short stacking energy: -148.985 Base-Backbone interact. energy: -0.092 local terms energy: -143.629290 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -43.583 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: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -512.570929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.570929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.891451 (E_RNA) where: Base-Base interactions energy: -378.285 where: short stacking energy: -145.762 Base-Backbone interact. energy: -0.004 local terms energy: -134.602455 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -489.942067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.942067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.752164 (E_RNA) where: Base-Base interactions energy: -365.720 where: short stacking energy: -143.186 Base-Backbone interact. energy: -0.135 local terms energy: -124.897744 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -579.481341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.481341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.727612 (E_RNA) where: Base-Base interactions energy: -418.515 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.002 local terms energy: -161.210620 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -49.420 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: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -576.747510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.747510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.013569 (E_RNA) where: Base-Base interactions energy: -410.840 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.258 local terms energy: -165.915326 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -52.034 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: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -556.066508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.066508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.386495 (E_RNA) where: Base-Base interactions energy: -400.841 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.012 local terms energy: -155.532829 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -45.252 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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -545.910196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.910196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.352477 (E_RNA) where: Base-Base interactions energy: -393.280 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.069 local terms energy: -153.003348 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -44.393 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: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -550.807490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.807490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.058828 (E_RNA) where: Base-Base interactions energy: -399.010 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.733 local terms energy: -151.315788 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -46.398 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: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -536.584313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.584313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.890406 (E_RNA) where: Base-Base interactions energy: -388.518 where: short stacking energy: -146.442 Base-Backbone interact. energy: -0.001 local terms energy: -148.371418 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -47.100 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: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -525.610562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.610562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.833449 (E_RNA) where: Base-Base interactions energy: -387.627 where: short stacking energy: -153.714 Base-Backbone interact. energy: 1.215 local terms energy: -139.421253 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -513.645163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.645163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.402298 (E_RNA) where: Base-Base interactions energy: -379.190 where: short stacking energy: -151.199 Base-Backbone interact. energy: -0.035 local terms energy: -135.177313 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -513.754105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.754105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.908592 (E_RNA) where: Base-Base interactions energy: -386.628 where: short stacking energy: -148.809 Base-Backbone interact. energy: -0.163 local terms energy: -127.116891 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -504.975884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.975884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.329779 (E_RNA) where: Base-Base interactions energy: -367.950 where: short stacking energy: -143.352 Base-Backbone interact. energy: -0.004 local terms energy: -137.376332 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -48.164 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: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -581.035067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.035067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.231654 (E_RNA) where: Base-Base interactions energy: -412.180 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.289 local terms energy: -168.763034 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -50.712 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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -563.202738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.202738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.412511 (E_RNA) where: Base-Base interactions energy: -404.669 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.458 local terms energy: -158.285493 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -47.643 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: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -555.390744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.390744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.836752 (E_RNA) where: Base-Base interactions energy: -399.061 where: short stacking energy: -153.206 Base-Backbone interact. energy: -0.287 local terms energy: -156.488798 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -552.899400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.899400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.443695 (E_RNA) where: Base-Base interactions energy: -396.433 where: short stacking energy: -151.218 Base-Backbone interact. energy: -0.002 local terms energy: -157.009077 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -50.132 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: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -533.108325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.108325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.315697 (E_RNA) where: Base-Base interactions energy: -392.262 where: short stacking energy: -148.848 Base-Backbone interact. energy: -0.118 local terms energy: -140.935209 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -538.045018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.045018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.281630 (E_RNA) where: Base-Base interactions energy: -387.457 where: short stacking energy: -151.119 Base-Backbone interact. energy: -0.060 local terms energy: -150.764555 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -48.260 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: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -524.534093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.534093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.884672 (E_RNA) where: Base-Base interactions energy: -384.590 where: short stacking energy: -149.772 Base-Backbone interact. energy: -0.137 local terms energy: -140.432305 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -520.991122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.991122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.454966 (E_RNA) where: Base-Base interactions energy: -378.402 where: short stacking energy: -148.692 Base-Backbone interact. energy: -0.179 local terms energy: -144.395834 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -492.432680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.432680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.143388 (E_RNA) where: Base-Base interactions energy: -361.166 where: short stacking energy: -135.906 Base-Backbone interact. energy: -0.018 local terms energy: -131.959379 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -40.219 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: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -505.097444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.097444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.228629 (E_RNA) where: Base-Base interactions energy: -374.082 where: short stacking energy: -149.996 Base-Backbone interact. energy: -0.210 local terms energy: -130.937250 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -45.163 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: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -571.833773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.833773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.059671 (E_RNA) where: Base-Base interactions energy: -406.042 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.449 local terms energy: -165.568939 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -48.208 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: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -560.603296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.603296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.768523 (E_RNA) where: Base-Base interactions energy: -407.926 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.050 local terms energy: -152.792622 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -48.165 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: 132 Temperature: 1.000000 Total energy: -549.889653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.889653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.014916 (E_RNA) where: Base-Base interactions energy: -394.854 where: short stacking energy: -156.460 Base-Backbone interact. energy: -0.334 local terms energy: -154.826487 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -42.519 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: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -549.557762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.557762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.905229 (E_RNA) where: Base-Base interactions energy: -381.057 where: short stacking energy: -143.361 Base-Backbone interact. energy: -0.010 local terms energy: -168.838775 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -48.799 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: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -546.346387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.346387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.929877 (E_RNA) where: Base-Base interactions energy: -394.019 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.006 local terms energy: -152.904916 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -47.075 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: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -532.242088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.242088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.520404 (E_RNA) where: Base-Base interactions energy: -379.173 where: short stacking energy: -145.472 Base-Backbone interact. energy: 0.025 local terms energy: -153.372372 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -46.006 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: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -529.343662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.343662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.646267 (E_RNA) where: Base-Base interactions energy: -373.251 where: short stacking energy: -141.593 Base-Backbone interact. energy: -0.035 local terms energy: -157.183649 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -513.435036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.435036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.953119 (E_RNA) where: Base-Base interactions energy: -380.603 where: short stacking energy: -144.521 Base-Backbone interact. energy: 0.452 local terms energy: -133.802220 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -43.599 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: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -515.690827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.690827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.036399 (E_RNA) where: Base-Base interactions energy: -381.998 where: short stacking energy: -150.071 Base-Backbone interact. energy: -0.000 local terms energy: -134.038093 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -482.650579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.650579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.339499 (E_RNA) where: Base-Base interactions energy: -358.332 where: short stacking energy: -137.233 Base-Backbone interact. energy: -0.153 local terms energy: -124.855055 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -584.252809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.252809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.560267 (E_RNA) where: Base-Base interactions energy: -413.972 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.146 local terms energy: -170.442172 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -569.667772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.667772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.999422 (E_RNA) where: Base-Base interactions energy: -407.201 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.143 local terms energy: -162.655487 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -44.645 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: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -545.921514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.921514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.139410 (E_RNA) where: Base-Base interactions energy: -392.830 where: short stacking energy: -150.056 Base-Backbone interact. energy: -0.106 local terms energy: -153.203274 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -44.158 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -558.115878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.115878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.621375 (E_RNA) where: Base-Base interactions energy: -406.377 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.009 local terms energy: -152.235449 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -48.513 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: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -551.673251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.673251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.108937 (E_RNA) where: Base-Base interactions energy: -395.686 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.002 local terms energy: -156.420386 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -534.723940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.723940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.848107 (E_RNA) where: Base-Base interactions energy: -382.394 where: short stacking energy: -148.672 Base-Backbone interact. energy: 0.461 local terms energy: -152.915244 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -523.643154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.643154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.996788 (E_RNA) where: Base-Base interactions energy: -390.209 where: short stacking energy: -147.376 Base-Backbone interact. energy: -0.044 local terms energy: -133.846326 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -505.724951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.724951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.963112 (E_RNA) where: Base-Base interactions energy: -368.682 where: short stacking energy: -135.064 Base-Backbone interact. energy: -0.003 local terms energy: -137.277465 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -43.384 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: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -517.739197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.739197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.018320 (E_RNA) where: Base-Base interactions energy: -377.969 where: short stacking energy: -141.848 Base-Backbone interact. energy: -0.236 local terms energy: -140.505346 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -498.119832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.119832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.703940 (E_RNA) where: Base-Base interactions energy: -371.108 where: short stacking energy: -141.047 Base-Backbone interact. energy: 2.754 local terms energy: -130.350310 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -44.993 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: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -564.938254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.938254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.375493 (E_RNA) where: Base-Base interactions energy: -403.020 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.022 local terms energy: -162.333536 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -573.834867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.834867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.987864 (E_RNA) where: Base-Base interactions energy: -407.169 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.041 local terms energy: -166.778407 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -46.972 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: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -560.041525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.041525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.709188 (E_RNA) where: Base-Base interactions energy: -408.039 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.576 local terms energy: -152.094708 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -47.756 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: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -545.194009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.194009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.653373 (E_RNA) where: Base-Base interactions energy: -393.943 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.003 local terms energy: -151.707243 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -549.545148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.545148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.796139 (E_RNA) where: Base-Base interactions energy: -392.158 where: short stacking energy: -159.019 Base-Backbone interact. energy: -0.015 local terms energy: -157.622484 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -47.529 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: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -525.376103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.376103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.587469 (E_RNA) where: Base-Base interactions energy: -387.633 where: short stacking energy: -154.775 Base-Backbone interact. energy: 0.523 local terms energy: -138.477762 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -46.704 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: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -524.795030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.795030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.952110 (E_RNA) where: Base-Base interactions energy: -380.740 where: short stacking energy: -151.254 Base-Backbone interact. energy: -0.120 local terms energy: -144.092229 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -508.160826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.160826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.174680 (E_RNA) where: Base-Base interactions energy: -371.877 where: short stacking energy: -143.389 Base-Backbone interact. energy: -0.082 local terms energy: -138.622668 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -509.288431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.288431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.428295 (E_RNA) where: Base-Base interactions energy: -373.198 where: short stacking energy: -141.181 Base-Backbone interact. energy: 0.673 local terms energy: -136.902924 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -496.365911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.365911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.853183 (E_RNA) where: Base-Base interactions energy: -366.142 where: short stacking energy: -141.945 Base-Backbone interact. energy: -0.233 local terms energy: -130.477350 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -43.080 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: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -571.044203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.044203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.203797 (E_RNA) where: Base-Base interactions energy: -409.232 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.004 local terms energy: -161.968279 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -577.440164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.440164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.567116 (E_RNA) where: Base-Base interactions energy: -415.832 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.029 local terms energy: -161.706226 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -551.067363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.067363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.505147 (E_RNA) where: Base-Base interactions energy: -402.404 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.174 local terms energy: -150.330106 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -553.108204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.108204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.151764 (E_RNA) where: Base-Base interactions energy: -402.291 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.003 local terms energy: -150.857735 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -48.487 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: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -533.819627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.819627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.304939 (E_RNA) where: Base-Base interactions energy: -389.850 where: short stacking energy: -144.084 Base-Backbone interact. energy: -0.318 local terms energy: -144.136983 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -541.514121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.514121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.625874 (E_RNA) where: Base-Base interactions energy: -389.382 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.022 local terms energy: -152.222562 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.152 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: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -532.881002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.881002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.087005 (E_RNA) where: Base-Base interactions energy: -385.670 where: short stacking energy: -148.562 Base-Backbone interact. energy: -0.055 local terms energy: -147.361936 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -518.726389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.726389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.804793 (E_RNA) where: Base-Base interactions energy: -379.216 where: short stacking energy: -152.498 Base-Backbone interact. energy: -0.535 local terms energy: -139.525900 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -518.761274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.761274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.234962 (E_RNA) where: Base-Base interactions energy: -386.010 where: short stacking energy: -151.984 Base-Backbone interact. energy: -0.015 local terms energy: -133.210482 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -45.321 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: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -499.384429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.384429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.915310 (E_RNA) where: Base-Base interactions energy: -368.121 where: short stacking energy: -150.515 Base-Backbone interact. energy: -0.050 local terms energy: -131.744703 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -577.361737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.361737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.474194 (E_RNA) where: Base-Base interactions energy: -408.753 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.281 local terms energy: -168.440321 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -49.932 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: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -566.492743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.492743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.691156 (E_RNA) where: Base-Base interactions energy: -400.664 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.000 local terms energy: -166.026823 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -566.060131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.060131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.238625 (E_RNA) where: Base-Base interactions energy: -405.966 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.004 local terms energy: -160.383955 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -554.140896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.140896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.846577 (E_RNA) where: Base-Base interactions energy: -399.409 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.128 local terms energy: -155.309855 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -544.148238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.148238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.516189 (E_RNA) where: Base-Base interactions energy: -393.640 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.005 local terms energy: -151.154430 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -529.970001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.970001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.399767 (E_RNA) where: Base-Base interactions energy: -386.456 where: short stacking energy: -152.116 Base-Backbone interact. energy: -0.001 local terms energy: -143.942397 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -528.463266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.463266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.092657 (E_RNA) where: Base-Base interactions energy: -374.546 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.668 local terms energy: -155.025426 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -515.822165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.822165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.523026 (E_RNA) where: Base-Base interactions energy: -375.829 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.006 local terms energy: -140.688452 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -504.763679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.763679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.724307 (E_RNA) where: Base-Base interactions energy: -374.628 where: short stacking energy: -144.245 Base-Backbone interact. energy: -0.022 local terms energy: -131.821823 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -489.912156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.912156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.267517 (E_RNA) where: Base-Base interactions energy: -368.935 where: short stacking energy: -142.889 Base-Backbone interact. energy: -0.066 local terms energy: -121.266466 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -41.344 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: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -572.380057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.380057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.548377 (E_RNA) where: Base-Base interactions energy: -409.087 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.092 local terms energy: -163.369470 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -567.437945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.437945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.757392 (E_RNA) where: Base-Base interactions energy: -406.102 where: short stacking energy: -162.182 Base-Backbone interact. energy: -0.007 local terms energy: -161.649045 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.778 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: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -566.050007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.050007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.169628 (E_RNA) where: Base-Base interactions energy: -401.951 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.010 local terms energy: -164.208178 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -543.161233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.161233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.609892 (E_RNA) where: Base-Base interactions energy: -393.046 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.715 local terms energy: -150.314785 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -534.579546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.579546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.835545 (E_RNA) where: Base-Base interactions energy: -386.468 where: short stacking energy: -150.234 Base-Backbone interact. energy: -0.114 local terms energy: -148.254066 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -44.623 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: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -527.691846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.691846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.026105 (E_RNA) where: Base-Base interactions energy: -387.833 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.004 local terms energy: -140.189703 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -527.292708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.292708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.375278 (E_RNA) where: Base-Base interactions energy: -381.097 where: short stacking energy: -149.990 Base-Backbone interact. energy: -0.060 local terms energy: -148.323591 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -513.030526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.030526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.349888 (E_RNA) where: Base-Base interactions energy: -384.127 where: short stacking energy: -147.659 Base-Backbone interact. energy: -0.202 local terms energy: -131.850674 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.830 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -517.475405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.475405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.103641 (E_RNA) where: Base-Base interactions energy: -378.021 where: short stacking energy: -148.968 Base-Backbone interact. energy: -0.002 local terms energy: -140.080722 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -499.748878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.748878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.635579 (E_RNA) where: Base-Base interactions energy: -366.958 where: short stacking energy: -137.019 Base-Backbone interact. energy: -0.334 local terms energy: -134.512267 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -570.986067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.986067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.311980 (E_RNA) where: Base-Base interactions energy: -405.184 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.175 local terms energy: -165.953048 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -559.579870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.579870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.797666 (E_RNA) where: Base-Base interactions energy: -393.677 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.052 local terms energy: -166.069367 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -47.197 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: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -556.895300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.895300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.108595 (E_RNA) where: Base-Base interactions energy: -400.576 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.078 local terms energy: -156.904164 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -546.800814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.800814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.081446 (E_RNA) where: Base-Base interactions energy: -397.893 where: short stacking energy: -153.288 Base-Backbone interact. energy: -0.007 local terms energy: -149.181236 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -48.996 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: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -540.464812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.464812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.690879 (E_RNA) where: Base-Base interactions energy: -388.940 where: short stacking energy: -147.802 Base-Backbone interact. energy: -0.291 local terms energy: -152.016691 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -533.019925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.019925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.230490 (E_RNA) where: Base-Base interactions energy: -385.731 where: short stacking energy: -150.494 Base-Backbone interact. energy: -0.334 local terms energy: -147.165796 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -45.120 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: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -512.791407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.791407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.080929 (E_RNA) where: Base-Base interactions energy: -373.643 where: short stacking energy: -145.006 Base-Backbone interact. energy: -0.129 local terms energy: -141.006725 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -514.994025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.994025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.343671 (E_RNA) where: Base-Base interactions energy: -361.313 where: short stacking energy: -141.576 Base-Backbone interact. energy: -0.166 local terms energy: -153.890997 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -508.868693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.868693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.582900 (E_RNA) where: Base-Base interactions energy: -370.819 where: short stacking energy: -143.753 Base-Backbone interact. energy: -0.277 local terms energy: -138.487348 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -502.173281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.173281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.354886 (E_RNA) where: Base-Base interactions energy: -368.022 where: short stacking energy: -138.095 Base-Backbone interact. energy: -0.295 local terms energy: -134.038810 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -43.738 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: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -578.067835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.067835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.380363 (E_RNA) where: Base-Base interactions energy: -414.302 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.150 local terms energy: -164.013214 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -566.701086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.701086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.976206 (E_RNA) where: Base-Base interactions energy: -408.815 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.044 local terms energy: -158.117021 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -567.710277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.710277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.779075 (E_RNA) where: Base-Base interactions energy: -402.555 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.004 local terms energy: -165.219715 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -48.704 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: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -554.761801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.761801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.937802 (E_RNA) where: Base-Base interactions energy: -404.844 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.231 local terms energy: -149.863369 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -49.197 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: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -538.966413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.966413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.586489 (E_RNA) where: Base-Base interactions energy: -389.898 where: short stacking energy: -153.192 Base-Backbone interact. energy: -0.043 local terms energy: -149.645756 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -42.775 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: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -531.590507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.590507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.130413 (E_RNA) where: Base-Base interactions energy: -389.266 where: short stacking energy: -149.234 Base-Backbone interact. energy: -0.042 local terms energy: -143.482674 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -523.775156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.775156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.189833 (E_RNA) where: Base-Base interactions energy: -379.658 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.041 local terms energy: -144.491483 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -535.190588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.190588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.694792 (E_RNA) where: Base-Base interactions energy: -388.068 where: short stacking energy: -153.665 Base-Backbone interact. energy: -0.001 local terms energy: -147.625316 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -513.318813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.318813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.524354 (E_RNA) where: Base-Base interactions energy: -376.269 where: short stacking energy: -147.104 Base-Backbone interact. energy: -0.117 local terms energy: -137.137844 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -40.721 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: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -497.614667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.614667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.304145 (E_RNA) where: Base-Base interactions energy: -354.388 where: short stacking energy: -133.316 Base-Backbone interact. energy: -0.003 local terms energy: -143.962746 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -566.499118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.499118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.066078 (E_RNA) where: Base-Base interactions energy: -409.478 where: short stacking energy: -165.101 Base-Backbone interact. energy: -0.163 local terms energy: -157.425128 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -48.419 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: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -561.324286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.324286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.641738 (E_RNA) where: Base-Base interactions energy: -404.980 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.036 local terms energy: -156.624921 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -44.587 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: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -556.469585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.469585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.705345 (E_RNA) where: Base-Base interactions energy: -393.508 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.236 local terms energy: -163.133556 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -51.884 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -556.127942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.127942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.391713 (E_RNA) where: Base-Base interactions energy: -394.138 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.014 local terms energy: -162.239758 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -50.460 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: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -535.118199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.118199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.475622 (E_RNA) where: Base-Base interactions energy: -386.110 where: short stacking energy: -147.181 Base-Backbone interact. energy: -0.592 local terms energy: -149.226173 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -533.839176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.839176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.072847 (E_RNA) where: Base-Base interactions energy: -387.925 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.003 local terms energy: -146.144811 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -524.773736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.773736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.223658 (E_RNA) where: Base-Base interactions energy: -382.009 where: short stacking energy: -147.977 Base-Backbone interact. energy: -0.001 local terms energy: -143.213128 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -41.116 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: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -523.854370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.854370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.629225 (E_RNA) where: Base-Base interactions energy: -378.178 where: short stacking energy: -153.604 Base-Backbone interact. energy: -0.291 local terms energy: -146.160412 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -509.408702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.408702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.859886 (E_RNA) where: Base-Base interactions energy: -378.705 where: short stacking energy: -147.338 Base-Backbone interact. energy: -0.576 local terms energy: -130.579387 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -510.167021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.167021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.363287 (E_RNA) where: Base-Base interactions energy: -376.500 where: short stacking energy: -141.010 Base-Backbone interact. energy: -0.020 local terms energy: -133.842953 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -46.962 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: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -577.966607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.966607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.396521 (E_RNA) where: Base-Base interactions energy: -411.475 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.004 local terms energy: -166.917501 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -49.898 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: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -562.242058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.242058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.625010 (E_RNA) where: Base-Base interactions energy: -399.442 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.153 local terms energy: -163.029251 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -565.004712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.004712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.623248 (E_RNA) where: Base-Base interactions energy: -408.471 where: short stacking energy: -161.751 Base-Backbone interact. energy: -0.098 local terms energy: -157.054256 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -531.859749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.859749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.594145 (E_RNA) where: Base-Base interactions energy: -382.667 where: short stacking energy: -146.776 Base-Backbone interact. energy: -0.337 local terms energy: -149.590244 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -41.622 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: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -544.760006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.760006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.178577 (E_RNA) where: Base-Base interactions energy: -402.171 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.004 local terms energy: -143.003612 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -45.547 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: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -535.485519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.485519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.952406 (E_RNA) where: Base-Base interactions energy: -389.173 where: short stacking energy: -150.283 Base-Backbone interact. energy: -0.766 local terms energy: -146.013262 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -510.727961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.727961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.078157 (E_RNA) where: Base-Base interactions energy: -378.726 where: short stacking energy: -143.141 Base-Backbone interact. energy: 0.760 local terms energy: -133.497036 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.350 (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: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -528.854138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.854138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.190688 (E_RNA) where: Base-Base interactions energy: -388.318 where: short stacking energy: -154.098 Base-Backbone interact. energy: -0.101 local terms energy: -140.771011 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -512.600740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.600740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.004883 (E_RNA) where: Base-Base interactions energy: -376.025 where: short stacking energy: -151.726 Base-Backbone interact. energy: -0.045 local terms energy: -137.650207 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -503.336335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.336335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.541425 (E_RNA) where: Base-Base interactions energy: -374.740 where: short stacking energy: -139.452 Base-Backbone interact. energy: -0.752 local terms energy: -130.462012 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -569.280286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.280286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.318684 (E_RNA) where: Base-Base interactions energy: -401.058 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.010 local terms energy: -168.250034 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -560.640150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.640150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.662258 (E_RNA) where: Base-Base interactions energy: -407.912 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.642 local terms energy: -152.107439 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -538.696574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.696574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.967681 (E_RNA) where: Base-Base interactions energy: -386.573 where: short stacking energy: -151.061 Base-Backbone interact. energy: 0.594 local terms energy: -152.988295 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -44.294 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -553.010188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.010188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.266897 (E_RNA) where: Base-Base interactions energy: -402.353 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.001 local terms energy: -150.912992 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -550.203189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.203189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.377083 (E_RNA) where: Base-Base interactions energy: -401.341 where: short stacking energy: -151.497 Base-Backbone interact. energy: -0.023 local terms energy: -149.013333 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -532.100760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.100760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.737644 (E_RNA) where: Base-Base interactions energy: -385.951 where: short stacking energy: -152.006 Base-Backbone interact. energy: -0.032 local terms energy: -146.754535 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -44.015 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: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -531.537072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.537072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.292307 (E_RNA) where: Base-Base interactions energy: -381.813 where: short stacking energy: -149.647 Base-Backbone interact. energy: -0.246 local terms energy: -150.232991 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -43.013 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: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -510.282447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.282447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.526687 (E_RNA) where: Base-Base interactions energy: -365.755 where: short stacking energy: -140.993 Base-Backbone interact. energy: -0.471 local terms energy: -144.300490 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -509.354427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.354427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.655095 (E_RNA) where: Base-Base interactions energy: -382.585 where: short stacking energy: -148.810 Base-Backbone interact. energy: -0.010 local terms energy: -129.260663 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.200 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -505.200201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.200201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.942762 (E_RNA) where: Base-Base interactions energy: -376.510 where: short stacking energy: -146.206 Base-Backbone interact. energy: 0.065 local terms energy: -129.497670 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -575.460242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.460242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.473719 (E_RNA) where: Base-Base interactions energy: -413.004 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.285 local terms energy: -162.184822 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -568.581538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.581538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.448667 (E_RNA) where: Base-Base interactions energy: -409.853 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.383 local terms energy: -160.047650 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -551.904631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.904631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.631764 (E_RNA) where: Base-Base interactions energy: -396.462 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.015 local terms energy: -156.822303 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -551.538019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.538019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.783381 (E_RNA) where: Base-Base interactions energy: -401.158 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.002 local terms energy: -150.623669 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -49.654 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: 143 Temperature: 1.100000 Total energy: -545.186491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.186491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.475309 (E_RNA) where: Base-Base interactions energy: -399.587 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.002 local terms energy: -145.886128 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -527.354717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.354717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.958391 (E_RNA) where: Base-Base interactions energy: -382.921 where: short stacking energy: -154.368 Base-Backbone interact. energy: -0.002 local terms energy: -145.035209 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -47.520 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: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -509.886102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.886102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.317342 (E_RNA) where: Base-Base interactions energy: -374.552 where: short stacking energy: -144.174 Base-Backbone interact. energy: -0.018 local terms energy: -135.747775 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -518.016707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.016707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.411182 (E_RNA) where: Base-Base interactions energy: -383.730 where: short stacking energy: -148.851 Base-Backbone interact. energy: 0.769 local terms energy: -135.623345 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -499.538471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.538471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.247760 (E_RNA) where: Base-Base interactions energy: -370.000 where: short stacking energy: -142.393 Base-Backbone interact. energy: -0.015 local terms energy: -130.233088 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -510.156806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.156806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.426867 (E_RNA) where: Base-Base interactions energy: -375.083 where: short stacking energy: -143.014 Base-Backbone interact. energy: -0.240 local terms energy: -135.658870 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -575.044244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.044244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.545598 (E_RNA) where: Base-Base interactions energy: -409.175 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.316 local terms energy: -167.516524 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -569.631149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.631149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.022397 (E_RNA) where: Base-Base interactions energy: -408.618 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.068 local terms energy: -161.336416 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -52.119 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: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -551.168624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.168624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.559529 (E_RNA) where: Base-Base interactions energy: -401.778 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.061 local terms energy: -150.413647 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -554.323254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.323254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.539263 (E_RNA) where: Base-Base interactions energy: -403.373 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.156 local terms energy: -151.009578 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -549.559024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.559024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.903364 (E_RNA) where: Base-Base interactions energy: -396.492 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.003 local terms energy: -153.408375 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -542.950258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.950258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.168431 (E_RNA) where: Base-Base interactions energy: -388.779 where: short stacking energy: -148.452 Base-Backbone interact. energy: -0.279 local terms energy: -154.110133 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -521.574604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.574604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.135979 (E_RNA) where: Base-Base interactions energy: -384.802 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.125 local terms energy: -137.208449 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -523.966985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.966985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.195177 (E_RNA) where: Base-Base interactions energy: -379.592 where: short stacking energy: -149.841 Base-Backbone interact. energy: -0.019 local terms energy: -144.583904 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -497.853800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.853800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.608892 (E_RNA) where: Base-Base interactions energy: -357.852 where: short stacking energy: -144.714 Base-Backbone interact. energy: -0.007 local terms energy: -140.750091 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -492.465726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.465726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.898438 (E_RNA) where: Base-Base interactions energy: -349.955 where: short stacking energy: -138.016 Base-Backbone interact. energy: -0.220 local terms energy: -142.723850 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -584.707152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.707152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.896057 (E_RNA) where: Base-Base interactions energy: -411.639 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.159 local terms energy: -174.204619 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -559.695969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.695969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.029192 (E_RNA) where: Base-Base interactions energy: -397.961 where: short stacking energy: -154.663 Base-Backbone interact. energy: 0.229 local terms energy: -162.528994 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -560.463411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.463411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.792109 (E_RNA) where: Base-Base interactions energy: -398.985 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.166 local terms energy: -162.052717 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -550.847653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.847653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.180534 (E_RNA) where: Base-Base interactions energy: -400.640 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.009 local terms energy: -150.647153 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -541.845050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.845050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.128470 (E_RNA) where: Base-Base interactions energy: -387.044 where: short stacking energy: -147.733 Base-Backbone interact. energy: -0.009 local terms energy: -155.075044 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -541.053913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.053913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.278323 (E_RNA) where: Base-Base interactions energy: -396.121 where: short stacking energy: -158.473 Base-Backbone interact. energy: -0.003 local terms energy: -145.154710 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -46.794 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: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -521.949544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.949544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.466349 (E_RNA) where: Base-Base interactions energy: -387.441 where: short stacking energy: -151.130 Base-Backbone interact. energy: -0.003 local terms energy: -135.022394 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -509.999839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.999839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.169069 (E_RNA) where: Base-Base interactions energy: -368.233 where: short stacking energy: -141.917 Base-Backbone interact. energy: -0.002 local terms energy: -141.933656 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -43.167 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: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -511.629455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.629455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.029792 (E_RNA) where: Base-Base interactions energy: -378.839 where: short stacking energy: -145.878 Base-Backbone interact. energy: -0.198 local terms energy: -132.992982 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -499.112927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.112927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.526236 (E_RNA) where: Base-Base interactions energy: -379.514 where: short stacking energy: -147.246 Base-Backbone interact. energy: -0.012 local terms energy: -120.000337 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -40.328 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: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -576.235051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.235051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.581226 (E_RNA) where: Base-Base interactions energy: -411.863 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.129 local terms energy: -164.589019 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -579.655460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.655460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.932842 (E_RNA) where: Base-Base interactions energy: -409.835 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.100 local terms energy: -169.998168 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -52.923 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: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -558.496617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.496617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.954319 (E_RNA) where: Base-Base interactions energy: -401.206 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.415 local terms energy: -159.136454 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -531.011100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.011100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.395553 (E_RNA) where: Base-Base interactions energy: -384.264 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.048 local terms energy: -147.275579 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -543.371537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.371537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.531439 (E_RNA) where: Base-Base interactions energy: -395.268 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.011 local terms energy: -148.252502 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -47.026 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: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -532.642061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.642061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.126019 (E_RNA) where: Base-Base interactions energy: -391.291 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.010 local terms energy: -141.824718 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -521.041577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.041577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.904900 (E_RNA) where: Base-Base interactions energy: -376.029 where: short stacking energy: -145.838 Base-Backbone interact. energy: -0.587 local terms energy: -145.288410 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -45.613 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: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -509.533683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.533683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.602480 (E_RNA) where: Base-Base interactions energy: -371.034 where: short stacking energy: -142.766 Base-Backbone interact. energy: -0.013 local terms energy: -139.554671 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -516.549827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.549827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.602319 (E_RNA) where: Base-Base interactions energy: -376.707 where: short stacking energy: -145.262 Base-Backbone interact. energy: -0.005 local terms energy: -141.300342 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -507.730509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.730509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.988182 (E_RNA) where: Base-Base interactions energy: -381.178 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.172 local terms energy: -126.637821 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -570.679483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.679483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.839663 (E_RNA) where: Base-Base interactions energy: -404.933 where: short stacking energy: -159.991 Base-Backbone interact. energy: -0.155 local terms energy: -168.258186 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -53.356 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.507 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -574.146817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.146817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.326017 (E_RNA) where: Base-Base interactions energy: -414.673 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.002 local terms energy: -159.650203 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -51.357 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: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -561.399719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.399719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.560889 (E_RNA) where: Base-Base interactions energy: -404.850 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.003 local terms energy: -156.708496 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -48.073 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: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -543.082446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.082446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.352748 (E_RNA) where: Base-Base interactions energy: -387.821 where: short stacking energy: -150.267 Base-Backbone interact. energy: -0.043 local terms energy: -155.488751 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -546.335978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.335978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.514790 (E_RNA) where: Base-Base interactions energy: -403.608 where: short stacking energy: -157.937 Base-Backbone interact. energy: -0.002 local terms energy: -142.904793 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -523.533838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.533838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.571153 (E_RNA) where: Base-Base interactions energy: -379.414 where: short stacking energy: -145.875 Base-Backbone interact. energy: -0.009 local terms energy: -145.148046 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -43.637 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: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -535.115951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.115951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.270312 (E_RNA) where: Base-Base interactions energy: -385.726 where: short stacking energy: -151.712 Base-Backbone interact. energy: -0.013 local terms energy: -149.531494 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -523.226943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.226943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.523033 (E_RNA) where: Base-Base interactions energy: -382.845 where: short stacking energy: -147.544 Base-Backbone interact. energy: -0.022 local terms energy: -140.655964 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -501.407486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.407486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.159073 (E_RNA) where: Base-Base interactions energy: -358.302 where: short stacking energy: -139.966 Base-Backbone interact. energy: -0.291 local terms energy: -143.566294 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -44.425 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: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -501.237532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.237532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.670238 (E_RNA) where: Base-Base interactions energy: -367.856 where: short stacking energy: -144.488 Base-Backbone interact. energy: -0.023 local terms energy: -133.791810 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -565.274021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.274021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.133352 (E_RNA) where: Base-Base interactions energy: -409.204 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.061 local terms energy: -157.892212 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -565.056314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.056314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.220097 (E_RNA) where: Base-Base interactions energy: -397.557 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.109 local terms energy: -167.554671 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -550.646293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.646293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.877408 (E_RNA) where: Base-Base interactions energy: -392.350 where: short stacking energy: -152.017 Base-Backbone interact. energy: -0.001 local terms energy: -158.717952 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -553.077512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.077512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.283817 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.004 local terms energy: -152.377393 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -48.775 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: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -533.515946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.515946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.809832 (E_RNA) where: Base-Base interactions energy: -392.510 where: short stacking energy: -153.760 Base-Backbone interact. energy: -0.959 local terms energy: -140.341001 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -535.286705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.286705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.771553 (E_RNA) where: Base-Base interactions energy: -391.389 where: short stacking energy: -150.989 Base-Backbone interact. energy: -0.025 local terms energy: -144.357293 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -43.345 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: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -527.727204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.727204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.298288 (E_RNA) where: Base-Base interactions energy: -382.381 where: short stacking energy: -152.767 Base-Backbone interact. energy: -0.031 local terms energy: -147.948195 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -507.346458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.346458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.718871 (E_RNA) where: Base-Base interactions energy: -366.516 where: short stacking energy: -136.567 Base-Backbone interact. energy: -0.006 local terms energy: -141.196421 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -522.977156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.977156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.207788 (E_RNA) where: Base-Base interactions energy: -381.043 where: short stacking energy: -141.759 Base-Backbone interact. energy: -0.133 local terms energy: -142.031584 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -43.059 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: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -509.157981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.157981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.978423 (E_RNA) where: Base-Base interactions energy: -376.867 where: short stacking energy: -146.190 Base-Backbone interact. energy: 3.197 local terms energy: -138.873969 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.565 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -577.178890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.178890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.603706 (E_RNA) where: Base-Base interactions energy: -408.241 where: short stacking energy: -165.085 Base-Backbone interact. energy: -0.002 local terms energy: -169.360891 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -49.218 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: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -565.488803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.488803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.660775 (E_RNA) where: Base-Base interactions energy: -398.496 where: short stacking energy: -156.646 Base-Backbone interact. energy: -0.311 local terms energy: -166.854314 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -553.992640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.992640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.235777 (E_RNA) where: Base-Base interactions energy: -398.925 where: short stacking energy: -152.932 Base-Backbone interact. energy: -0.112 local terms energy: -155.819905 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -553.425988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.425988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.744805 (E_RNA) where: Base-Base interactions energy: -405.296 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.002 local terms energy: -148.446464 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -45.403 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: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -532.402113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.402113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.809991 (E_RNA) where: Base-Base interactions energy: -393.807 where: short stacking energy: -149.060 Base-Backbone interact. energy: -0.007 local terms energy: -138.996359 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -45.097 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: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -532.692866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.692866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.388806 (E_RNA) where: Base-Base interactions energy: -381.139 where: short stacking energy: -148.024 Base-Backbone interact. energy: -0.251 local terms energy: -152.591714 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -528.364752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.364752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.461248 (E_RNA) where: Base-Base interactions energy: -386.703 where: short stacking energy: -146.762 Base-Backbone interact. energy: -0.212 local terms energy: -141.546625 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -528.076663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.076663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.575226 (E_RNA) where: Base-Base interactions energy: -378.163 where: short stacking energy: -153.741 Base-Backbone interact. energy: -0.035 local terms energy: -150.376679 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -48.744 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: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -508.920103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.920103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.152453 (E_RNA) where: Base-Base interactions energy: -373.700 where: short stacking energy: -139.767 Base-Backbone interact. energy: -0.003 local terms energy: -135.449485 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -41.118 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: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -502.216751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.216751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.020059 (E_RNA) where: Base-Base interactions energy: -365.690 where: short stacking energy: -138.395 Base-Backbone interact. energy: -0.005 local terms energy: -138.760286 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -571.051183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.051183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.346520 (E_RNA) where: Base-Base interactions energy: -408.541 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.002 local terms energy: -163.083978 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -562.413799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.413799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.601879 (E_RNA) where: Base-Base interactions energy: -401.473 where: short stacking energy: -153.836 Base-Backbone interact. energy: -0.214 local terms energy: -160.915181 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -47.365 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: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -553.608628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.608628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.926875 (E_RNA) where: Base-Base interactions energy: -405.951 where: short stacking energy: -158.095 Base-Backbone interact. energy: -1.065 local terms energy: -147.327361 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -557.880343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.880343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.441061 (E_RNA) where: Base-Base interactions energy: -405.963 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.043 local terms energy: -152.435177 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -50.443 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: 150 Temperature: 1.100000 Total energy: -535.653630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.653630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.413312 (E_RNA) where: Base-Base interactions energy: -390.046 where: short stacking energy: -150.338 Base-Backbone interact. energy: -0.017 local terms energy: -146.830799 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -532.085623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.085623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.009302 (E_RNA) where: Base-Base interactions energy: -391.491 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.211 local terms energy: -141.307165 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -522.269090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.269090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.426885 (E_RNA) where: Base-Base interactions energy: -379.423 where: short stacking energy: -150.227 Base-Backbone interact. energy: -0.591 local terms energy: -142.413684 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -527.882538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.882538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.046286 (E_RNA) where: Base-Base interactions energy: -380.181 where: short stacking energy: -146.356 Base-Backbone interact. energy: -0.001 local terms energy: -147.864036 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -48.047 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: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -497.124497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.124497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.797734 (E_RNA) where: Base-Base interactions energy: -369.291 where: short stacking energy: -143.987 Base-Backbone interact. energy: 1.118 local terms energy: -130.529535 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -500.195295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.195295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.914509 (E_RNA) where: Base-Base interactions energy: -358.158 where: short stacking energy: -140.040 Base-Backbone interact. energy: -0.010 local terms energy: -143.746307 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -43.573 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: 151 Temperature: 0.900000 Total energy: -558.493383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.493383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.668621 (E_RNA) where: Base-Base interactions energy: -403.053 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.001 local terms energy: -155.614296 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -49.330 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: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -563.965817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.965817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.232678 (E_RNA) where: Base-Base interactions energy: -399.382 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.037 local terms energy: -165.672389 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -543.469405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.469405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.872471 (E_RNA) where: Base-Base interactions energy: -388.163 where: short stacking energy: -152.214 Base-Backbone interact. energy: 1.014 local terms energy: -156.723617 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -535.957836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.957836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.251624 (E_RNA) where: Base-Base interactions energy: -392.220 where: short stacking energy: -151.593 Base-Backbone interact. energy: -0.184 local terms energy: -144.560042 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -536.842992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.842992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.314478 (E_RNA) where: Base-Base interactions energy: -384.999 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.000 local terms energy: -152.314760 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -537.388760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.388760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.118628 (E_RNA) where: Base-Base interactions energy: -391.584 where: short stacking energy: -149.618 Base-Backbone interact. energy: -0.347 local terms energy: -146.187348 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -516.159207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.159207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.455400 (E_RNA) where: Base-Base interactions energy: -380.428 where: short stacking energy: -150.805 Base-Backbone interact. energy: -0.003 local terms energy: -136.024523 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -44.453 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: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -511.393073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.393073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.877814 (E_RNA) where: Base-Base interactions energy: -372.460 where: short stacking energy: -142.758 Base-Backbone interact. energy: -0.060 local terms energy: -139.357571 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -42.642 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: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -510.508800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.508800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.814519 (E_RNA) where: Base-Base interactions energy: -366.907 where: short stacking energy: -141.228 Base-Backbone interact. energy: -0.166 local terms energy: -143.741886 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -42.731 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: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -519.167949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.167949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.666192 (E_RNA) where: Base-Base interactions energy: -381.753 where: short stacking energy: -143.278 Base-Backbone interact. energy: -0.009 local terms energy: -137.903612 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -568.532371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.532371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.709620 (E_RNA) where: Base-Base interactions energy: -408.645 where: short stacking energy: -159.617 Base-Backbone interact. energy: 0.027 local terms energy: -160.091906 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -49.791 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: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -568.729150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.729150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.358175 (E_RNA) where: Base-Base interactions energy: -403.340 where: short stacking energy: -152.698 Base-Backbone interact. energy: -0.243 local terms energy: -165.775056 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -48.138 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: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -538.504086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.504086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.981419 (E_RNA) where: Base-Base interactions energy: -387.611 where: short stacking energy: -151.213 Base-Backbone interact. energy: -0.059 local terms energy: -151.310938 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -48.085 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: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -547.184388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.184388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.217546 (E_RNA) where: Base-Base interactions energy: -396.241 where: short stacking energy: -152.847 Base-Backbone interact. energy: -0.002 local terms energy: -150.974705 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -45.578 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: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -528.470704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.470704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.694049 (E_RNA) where: Base-Base interactions energy: -381.289 where: short stacking energy: -145.517 Base-Backbone interact. energy: -0.001 local terms energy: -147.404579 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -533.255940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.255940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.699446 (E_RNA) where: Base-Base interactions energy: -390.222 where: short stacking energy: -152.608 Base-Backbone interact. energy: -0.156 local terms energy: -143.320608 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -47.630 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: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -535.808222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.808222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.523246 (E_RNA) where: Base-Base interactions energy: -392.947 where: short stacking energy: -153.912 Base-Backbone interact. energy: -0.013 local terms energy: -143.563371 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -517.015995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.015995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.306680 (E_RNA) where: Base-Base interactions energy: -386.342 where: short stacking energy: -156.215 Base-Backbone interact. energy: -0.116 local terms energy: -131.196625 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -42.222 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -508.783157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.783157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.880893 (E_RNA) where: Base-Base interactions energy: -371.992 where: short stacking energy: -139.586 Base-Backbone interact. energy: -0.002 local terms energy: -136.886395 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -40.057 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: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -496.987648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.987648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.890398 (E_RNA) where: Base-Base interactions energy: -382.684 where: short stacking energy: -153.177 Base-Backbone interact. energy: -0.009 local terms energy: -115.197883 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -7.258 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -45.275 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: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -579.574531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.574531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.893876 (E_RNA) where: Base-Base interactions energy: -413.425 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.301 local terms energy: -166.168581 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -49.889 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: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -554.957359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.957359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.190404 (E_RNA) where: Base-Base interactions energy: -398.531 where: short stacking energy: -154.586 Base-Backbone interact. energy: -0.594 local terms energy: -156.271146 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -556.424726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.424726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.752744 (E_RNA) where: Base-Base interactions energy: -403.693 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.007 local terms energy: -153.052985 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -550.468060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.468060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.875548 (E_RNA) where: Base-Base interactions energy: -398.144 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.001 local terms energy: -152.729917 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -542.323012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.323012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.948643 (E_RNA) where: Base-Base interactions energy: -389.709 where: short stacking energy: -151.840 Base-Backbone interact. energy: -0.004 local terms energy: -153.236214 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -45.537 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: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -531.334544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.334544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.814716 (E_RNA) where: Base-Base interactions energy: -393.352 where: short stacking energy: -150.744 Base-Backbone interact. energy: -0.001 local terms energy: -138.462189 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -524.234142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.234142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.704061 (E_RNA) where: Base-Base interactions energy: -382.931 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.066 local terms energy: -141.706510 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -43.322 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: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -513.296143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.296143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.517583 (E_RNA) where: Base-Base interactions energy: -389.207 where: short stacking energy: -149.995 Base-Backbone interact. energy: -0.001 local terms energy: -124.309587 where: bonds (distance) C4'-P energy: -9.799 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -46.285 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: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -508.844126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.844126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.307189 (E_RNA) where: Base-Base interactions energy: -360.160 where: short stacking energy: -142.030 Base-Backbone interact. energy: -0.124 local terms energy: -149.022695 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -494.531229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.531229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.818191 (E_RNA) where: Base-Base interactions energy: -365.807 where: short stacking energy: -136.931 Base-Backbone interact. energy: -0.063 local terms energy: -129.290695 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -578.589768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.589768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.738831 (E_RNA) where: Base-Base interactions energy: -412.364 where: short stacking energy: -164.895 Base-Backbone interact. energy: 0.054 local terms energy: -166.428777 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -562.268839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.268839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.409611 (E_RNA) where: Base-Base interactions energy: -402.216 where: short stacking energy: -150.925 Base-Backbone interact. energy: -0.004 local terms energy: -160.190031 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -47.125 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: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -556.140486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.140486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.374708 (E_RNA) where: Base-Base interactions energy: -395.675 where: short stacking energy: -149.176 Base-Backbone interact. energy: -0.010 local terms energy: -160.690010 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -548.681701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.681701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.022156 (E_RNA) where: Base-Base interactions energy: -396.677 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.167 local terms energy: -152.178341 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -542.936208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.936208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.184368 (E_RNA) where: Base-Base interactions energy: -394.023 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.282 local terms energy: -148.879324 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -47.075 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: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -533.194494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.194494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.681022 (E_RNA) where: Base-Base interactions energy: -385.360 where: short stacking energy: -154.140 Base-Backbone interact. energy: 3.160 local terms energy: -153.363281 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -527.183609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.183609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.500469 (E_RNA) where: Base-Base interactions energy: -384.005 where: short stacking energy: -155.610 Base-Backbone interact. energy: -0.007 local terms energy: -143.488065 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -45.366 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: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -528.934730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.934730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.263209 (E_RNA) where: Base-Base interactions energy: -386.501 where: short stacking energy: -154.177 Base-Backbone interact. energy: -0.017 local terms energy: -142.745609 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -47.777 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: 154 Temperature: 1.300000 Total energy: -520.720831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.720831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.227009 (E_RNA) where: Base-Base interactions energy: -374.327 where: short stacking energy: -139.266 Base-Backbone interact. energy: -0.123 local terms energy: -146.777391 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -504.283024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.283024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.756878 (E_RNA) where: Base-Base interactions energy: -372.272 where: short stacking energy: -144.595 Base-Backbone interact. energy: -0.037 local terms energy: -132.973694 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -574.966973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.966973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.189678 (E_RNA) where: Base-Base interactions energy: -409.772 where: short stacking energy: -163.264 Base-Backbone interact. energy: 1.518 local terms energy: -166.935207 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -561.885410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.885410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.142820 (E_RNA) where: Base-Base interactions energy: -413.278 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.004 local terms energy: -148.860509 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -557.682171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.682171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.773635 (E_RNA) where: Base-Base interactions energy: -401.252 where: short stacking energy: -155.584 Base-Backbone interact. energy: -0.252 local terms energy: -157.943932 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.674 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -557.972491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.972491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.568266 (E_RNA) where: Base-Base interactions energy: -400.829 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.003 local terms energy: -157.736339 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -550.154126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.154126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.683999 (E_RNA) where: Base-Base interactions energy: -399.019 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.001 local terms energy: -152.353203 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -535.702576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.702576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.841659 (E_RNA) where: Base-Base interactions energy: -382.700 where: short stacking energy: -147.375 Base-Backbone interact. energy: -0.052 local terms energy: -153.090544 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -510.476782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.476782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.180395 (E_RNA) where: Base-Base interactions energy: -373.031 where: short stacking energy: -144.893 Base-Backbone interact. energy: -0.019 local terms energy: -139.339676 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -509.303249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.303249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.126567 (E_RNA) where: Base-Base interactions energy: -372.756 where: short stacking energy: -143.375 Base-Backbone interact. energy: -0.028 local terms energy: -137.352007 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -520.099406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.099406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.862751 (E_RNA) where: Base-Base interactions energy: -379.481 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.042 local terms energy: -141.339882 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -493.707610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.707610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.737430 (E_RNA) where: Base-Base interactions energy: -361.513 where: short stacking energy: -129.970 Base-Backbone interact. energy: -0.015 local terms energy: -133.209711 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -569.680735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.680735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.752971 (E_RNA) where: Base-Base interactions energy: -409.360 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.003 local terms energy: -160.390479 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -51.831 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: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -567.658613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.658613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.716641 (E_RNA) where: Base-Base interactions energy: -411.766 where: short stacking energy: -160.700 Base-Backbone interact. energy: -0.000 local terms energy: -155.949761 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -559.346675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.346675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.932340 (E_RNA) where: Base-Base interactions energy: -405.640 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.003 local terms energy: -154.724483 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -550.204295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.204295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.633531 (E_RNA) where: Base-Base interactions energy: -392.472 where: short stacking energy: -154.268 Base-Backbone interact. energy: -0.028 local terms energy: -158.133568 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -541.594927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.594927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.991437 (E_RNA) where: Base-Base interactions energy: -385.146 where: short stacking energy: -151.034 Base-Backbone interact. energy: -0.002 local terms energy: -156.842781 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -527.742536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.742536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.896525 (E_RNA) where: Base-Base interactions energy: -387.008 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.004 local terms energy: -140.885119 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -516.653797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.653797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.037021 (E_RNA) where: Base-Base interactions energy: -379.507 where: short stacking energy: -148.755 Base-Backbone interact. energy: -0.219 local terms energy: -138.874647 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -529.577135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.577135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.168720 (E_RNA) where: Base-Base interactions energy: -385.408 where: short stacking energy: -148.438 Base-Backbone interact. energy: -0.175 local terms energy: -144.585419 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -497.024070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.024070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.399812 (E_RNA) where: Base-Base interactions energy: -364.567 where: short stacking energy: -142.466 Base-Backbone interact. energy: -0.082 local terms energy: -132.750579 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -502.027919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.027919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.798926 (E_RNA) where: Base-Base interactions energy: -360.127 where: short stacking energy: -143.582 Base-Backbone interact. energy: -0.094 local terms energy: -142.577799 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -49.877 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: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -579.788690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.788690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.914216 (E_RNA) where: Base-Base interactions energy: -418.102 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.124 local terms energy: -161.688331 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -50.085 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: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -569.933423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.933423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.166781 (E_RNA) where: Base-Base interactions energy: -410.551 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.129 local terms energy: -159.486451 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -48.357 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: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -557.339089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.339089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.796576 (E_RNA) where: Base-Base interactions energy: -407.075 where: short stacking energy: -163.456 Base-Backbone interact. energy: -0.003 local terms energy: -150.718485 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -542.594083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.594083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.070134 (E_RNA) where: Base-Base interactions energy: -398.668 where: short stacking energy: -157.817 Base-Backbone interact. energy: -0.045 local terms energy: -144.356451 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -544.919285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.919285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.139380 (E_RNA) where: Base-Base interactions energy: -393.004 where: short stacking energy: -151.253 Base-Backbone interact. energy: -0.013 local terms energy: -152.121776 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -522.650769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.650769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.161112 (E_RNA) where: Base-Base interactions energy: -385.585 where: short stacking energy: -147.900 Base-Backbone interact. energy: -0.123 local terms energy: -137.692736 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -520.608259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.608259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.556789 (E_RNA) where: Base-Base interactions energy: -376.469 where: short stacking energy: -149.433 Base-Backbone interact. energy: -0.235 local terms energy: -145.682564 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -489.974857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.974857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.748373 (E_RNA) where: Base-Base interactions energy: -361.944 where: short stacking energy: -143.188 Base-Backbone interact. energy: -0.141 local terms energy: -128.663898 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -41.041 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: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -504.410206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.410206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.170811 (E_RNA) where: Base-Base interactions energy: -378.884 where: short stacking energy: -152.413 Base-Backbone interact. energy: -0.013 local terms energy: -128.279258 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -504.709395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.709395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.981733 (E_RNA) where: Base-Base interactions energy: -390.772 where: short stacking energy: -145.481 Base-Backbone interact. energy: -0.001 local terms energy: -115.573107 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -578.457667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.457667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.647834 (E_RNA) where: Base-Base interactions energy: -416.027 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.005 local terms energy: -162.615384 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -50.246 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: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -566.541435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.541435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.778694 (E_RNA) where: Base-Base interactions energy: -415.977 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.123 local terms energy: -151.057200 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -561.324733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.324733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.632430 (E_RNA) where: Base-Base interactions energy: -395.799 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.043 local terms energy: -165.791029 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -49.914 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: 158 Temperature: 1.050000 Total energy: -549.447630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.447630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.959697 (E_RNA) where: Base-Base interactions energy: -393.582 where: short stacking energy: -152.452 Base-Backbone interact. energy: 1.322 local terms energy: -157.698793 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -47.712 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: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -536.925009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.925009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.061114 (E_RNA) where: Base-Base interactions energy: -396.539 where: short stacking energy: -150.575 Base-Backbone interact. energy: -0.246 local terms energy: -140.276821 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -521.092432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.092432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.672429 (E_RNA) where: Base-Base interactions energy: -383.303 where: short stacking energy: -151.955 Base-Backbone interact. energy: -0.003 local terms energy: -138.366215 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -507.371804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.371804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.696290 (E_RNA) where: Base-Base interactions energy: -360.717 where: short stacking energy: -136.396 Base-Backbone interact. energy: -0.783 local terms energy: -146.195556 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -38.067 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: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -510.835921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.835921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.064851 (E_RNA) where: Base-Base interactions energy: -374.394 where: short stacking energy: -145.709 Base-Backbone interact. energy: 0.544 local terms energy: -137.215003 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -509.903070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.903070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.419546 (E_RNA) where: Base-Base interactions energy: -364.261 where: short stacking energy: -134.773 Base-Backbone interact. energy: -0.001 local terms energy: -146.157410 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -507.987756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.987756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.405186 (E_RNA) where: Base-Base interactions energy: -381.678 where: short stacking energy: -151.831 Base-Backbone interact. energy: 0.529 local terms energy: -127.256223 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -41.010 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: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -570.912349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.912349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.090921 (E_RNA) where: Base-Base interactions energy: -399.759 where: short stacking energy: -160.376 Base-Backbone interact. energy: 0.397 local terms energy: -171.729225 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -569.319306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.319306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.375648 (E_RNA) where: Base-Base interactions energy: -411.534 where: short stacking energy: -166.782 Base-Backbone interact. energy: -0.002 local terms energy: -157.839889 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -550.153129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.153129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.478884 (E_RNA) where: Base-Base interactions energy: -397.384 where: short stacking energy: -156.811 Base-Backbone interact. energy: -0.016 local terms energy: -153.078117 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -545.104220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.104220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.680310 (E_RNA) where: Base-Base interactions energy: -390.901 where: short stacking energy: -153.214 Base-Backbone interact. energy: -0.011 local terms energy: -154.767972 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -45.333 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: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -552.385453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.385453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.843554 (E_RNA) where: Base-Base interactions energy: -399.264 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.012 local terms energy: -153.592370 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.458 (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: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -515.044112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.044112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.190118 (E_RNA) where: Base-Base interactions energy: -372.891 where: short stacking energy: -141.280 Base-Backbone interact. energy: -0.011 local terms energy: -142.288028 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -523.159352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.159352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.353987 (E_RNA) where: Base-Base interactions energy: -374.915 where: short stacking energy: -150.014 Base-Backbone interact. energy: -0.042 local terms energy: -148.396779 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -43.389 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -528.510718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.510718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.957729 (E_RNA) where: Base-Base interactions energy: -387.775 where: short stacking energy: -157.172 Base-Backbone interact. energy: -0.014 local terms energy: -141.168391 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -490.145782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.145782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.499122 (E_RNA) where: Base-Base interactions energy: -363.265 where: short stacking energy: -139.190 Base-Backbone interact. energy: -0.002 local terms energy: -127.231275 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -508.759053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.759053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.192537 (E_RNA) where: Base-Base interactions energy: -365.770 where: short stacking energy: -142.879 Base-Backbone interact. energy: -0.001 local terms energy: -143.421940 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -568.554906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.554906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.529754 (E_RNA) where: Base-Base interactions energy: -414.039 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.139 local terms energy: -155.351791 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -48.242 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: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -566.612783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.612783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.723392 (E_RNA) where: Base-Base interactions energy: -403.200 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.042 local terms energy: -163.481471 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -48.348 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: 160 Temperature: 1.000000 Total energy: -544.557078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.557078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.010713 (E_RNA) where: Base-Base interactions energy: -399.769 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.016 local terms energy: -145.226247 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -543.830273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.830273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.004919 (E_RNA) where: Base-Base interactions energy: -384.560 where: short stacking energy: -153.512 Base-Backbone interact. energy: -0.016 local terms energy: -159.429609 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -553.511747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.511747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.030309 (E_RNA) where: Base-Base interactions energy: -397.061 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.032 local terms energy: -158.156844 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -521.031933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.031933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.467112 (E_RNA) where: Base-Base interactions energy: -377.433 where: short stacking energy: -146.885 Base-Backbone interact. energy: -0.060 local terms energy: -143.974735 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -532.115136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.115136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.546538 (E_RNA) where: Base-Base interactions energy: -391.047 where: short stacking energy: -151.330 Base-Backbone interact. energy: -0.015 local terms energy: -141.484598 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -520.688483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.688483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.923557 (E_RNA) where: Base-Base interactions energy: -387.295 where: short stacking energy: -150.711 Base-Backbone interact. energy: -0.289 local terms energy: -134.340007 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -515.283970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.283970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.142137 (E_RNA) where: Base-Base interactions energy: -372.408 where: short stacking energy: -143.457 Base-Backbone interact. energy: -0.002 local terms energy: -144.270498 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -471.714206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.714206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.384014 (E_RNA) where: Base-Base interactions energy: -352.899 where: short stacking energy: -132.879 Base-Backbone interact. energy: -0.352 local terms energy: -119.132444 where: bonds (distance) C4'-P energy: -9.063 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -37.295 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: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -570.290087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.290087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.471477 (E_RNA) where: Base-Base interactions energy: -410.072 where: short stacking energy: -162.646 Base-Backbone interact. energy: -0.007 local terms energy: -160.392280 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -48.369 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: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -567.463277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.463277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.722216 (E_RNA) where: Base-Base interactions energy: -406.277 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.005 local terms energy: -161.440222 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -551.570741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.570741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.763275 (E_RNA) where: Base-Base interactions energy: -393.258 where: short stacking energy: -151.934 Base-Backbone interact. energy: -0.170 local terms energy: -158.335267 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -557.567112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.567112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.113519 (E_RNA) where: Base-Base interactions energy: -398.370 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.168 local terms energy: -159.575506 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -547.871650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.871650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.023275 (E_RNA) where: Base-Base interactions energy: -392.687 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.294 local terms energy: -155.041536 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -48.569 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: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -530.519521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.519521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.599813 (E_RNA) where: Base-Base interactions energy: -388.568 where: short stacking energy: -143.172 Base-Backbone interact. energy: -0.068 local terms energy: -141.963807 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -43.535 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -520.795435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.795435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.332799 (E_RNA) where: Base-Base interactions energy: -387.305 where: short stacking energy: -149.656 Base-Backbone interact. energy: -0.122 local terms energy: -135.866165 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -493.713508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.713508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.021787 (E_RNA) where: Base-Base interactions energy: -366.662 where: short stacking energy: -143.298 Base-Backbone interact. energy: -0.053 local terms energy: -127.306482 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -507.437788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.437788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.041769 (E_RNA) where: Base-Base interactions energy: -375.082 where: short stacking energy: -143.658 Base-Backbone interact. energy: -0.137 local terms energy: -134.187428 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -482.059903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.059903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.602708 (E_RNA) where: Base-Base interactions energy: -346.886 where: short stacking energy: -129.653 Base-Backbone interact. energy: -0.002 local terms energy: -135.714971 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -571.135637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.135637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.499333 (E_RNA) where: Base-Base interactions energy: -412.956 where: short stacking energy: -168.937 Base-Backbone interact. energy: -0.142 local terms energy: -158.401252 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -563.190243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.190243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.265342 (E_RNA) where: Base-Base interactions energy: -405.734 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.162 local terms energy: -157.369623 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -551.332929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.332929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.171889 (E_RNA) where: Base-Base interactions energy: -394.067 where: short stacking energy: -158.499 Base-Backbone interact. energy: -0.536 local terms energy: -157.568868 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -542.262231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.262231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.630149 (E_RNA) where: Base-Base interactions energy: -392.815 where: short stacking energy: -150.492 Base-Backbone interact. energy: -0.008 local terms energy: -149.807209 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -45.204 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: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -553.094124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.094124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.490474 (E_RNA) where: Base-Base interactions energy: -396.987 where: short stacking energy: -152.675 Base-Backbone interact. energy: -0.002 local terms energy: -156.501446 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -45.920 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: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -551.286016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.286016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.845411 (E_RNA) where: Base-Base interactions energy: -402.685 where: short stacking energy: -151.768 Base-Backbone interact. energy: -0.023 local terms energy: -149.136884 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -47.173 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: 162 Temperature: 1.200000 Total energy: -527.069014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.069014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.512084 (E_RNA) where: Base-Base interactions energy: -381.851 where: short stacking energy: -150.753 Base-Backbone interact. energy: -0.266 local terms energy: -145.394970 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -47.305 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: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -499.587710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.587710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.951251 (E_RNA) where: Base-Base interactions energy: -388.422 where: short stacking energy: -147.747 Base-Backbone interact. energy: 0.051 local terms energy: -111.579754 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -11.467 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -486.119856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.119856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.442809 (E_RNA) where: Base-Base interactions energy: -363.249 where: short stacking energy: -141.941 Base-Backbone interact. energy: -1.145 local terms energy: -122.049105 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -509.590234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.590234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.099438 (E_RNA) where: Base-Base interactions energy: -376.066 where: short stacking energy: -151.146 Base-Backbone interact. energy: -0.020 local terms energy: -134.109243 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -567.402549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.402549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.796139 (E_RNA) where: Base-Base interactions energy: -410.172 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.042 local terms energy: -157.581983 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -50.073 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: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -567.903447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.903447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.448033 (E_RNA) where: Base-Base interactions energy: -404.856 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.030 local terms energy: -163.561758 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -48.488 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: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -560.248185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.248185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.547986 (E_RNA) where: Base-Base interactions energy: -401.528 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.003 local terms energy: -159.016828 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.626 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: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -552.749314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.749314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.901899 (E_RNA) where: Base-Base interactions energy: -394.550 where: short stacking energy: -154.687 Base-Backbone interact. energy: -0.044 local terms energy: -158.308101 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.280 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: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -542.763095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.763095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.191768 (E_RNA) where: Base-Base interactions energy: -398.453 where: short stacking energy: -158.230 Base-Backbone interact. energy: -0.109 local terms energy: -144.628971 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -46.624 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: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -537.937005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.937005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.476168 (E_RNA) where: Base-Base interactions energy: -386.246 where: short stacking energy: -154.756 Base-Backbone interact. energy: -0.001 local terms energy: -152.229477 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -48.942 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: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -533.139671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.139671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.651686 (E_RNA) where: Base-Base interactions energy: -393.630 where: short stacking energy: -150.314 Base-Backbone interact. energy: -0.077 local terms energy: -139.944511 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -47.778 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: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -496.676441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.676441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.186624 (E_RNA) where: Base-Base interactions energy: -363.932 where: short stacking energy: -134.340 Base-Backbone interact. energy: 2.519 local terms energy: -135.772967 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -496.945496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.945496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.253136 (E_RNA) where: Base-Base interactions energy: -355.742 where: short stacking energy: -130.026 Base-Backbone interact. energy: -0.194 local terms energy: -144.885616 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.569 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -508.212343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.212343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.700617 (E_RNA) where: Base-Base interactions energy: -364.840 where: short stacking energy: -135.150 Base-Backbone interact. energy: -0.145 local terms energy: -143.716406 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -44.298 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: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -569.113848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.113848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.722399 (E_RNA) where: Base-Base interactions energy: -406.481 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.002 local terms energy: -163.238919 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -569.494694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.494694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.584153 (E_RNA) where: Base-Base interactions energy: -414.040 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.001 local terms energy: -155.619809 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -559.034607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.034607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.062110 (E_RNA) where: Base-Base interactions energy: -404.573 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.025 local terms energy: -154.464272 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -46.528 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: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -549.898924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.898924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.290668 (E_RNA) where: Base-Base interactions energy: -394.412 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.005 local terms energy: -155.873739 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -45.022 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: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -540.034046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.034046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.339385 (E_RNA) where: Base-Base interactions energy: -393.811 where: short stacking energy: -150.859 Base-Backbone interact. energy: -0.008 local terms energy: -146.520150 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -42.487 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: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -531.141508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.141508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.674117 (E_RNA) where: Base-Base interactions energy: -380.054 where: short stacking energy: -150.375 Base-Backbone interact. energy: -0.219 local terms energy: -151.401813 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -524.121593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.121593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.541365 (E_RNA) where: Base-Base interactions energy: -384.757 where: short stacking energy: -151.121 Base-Backbone interact. energy: -0.006 local terms energy: -139.992030 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.420 (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: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -508.804720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.804720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.748817 (E_RNA) where: Base-Base interactions energy: -367.681 where: short stacking energy: -134.784 Base-Backbone interact. energy: -0.044 local terms energy: -142.023766 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -512.109723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.109723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.316308 (E_RNA) where: Base-Base interactions energy: -379.029 where: short stacking energy: -143.954 Base-Backbone interact. energy: -0.009 local terms energy: -136.296970 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -489.598113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.598113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.736993 (E_RNA) where: Base-Base interactions energy: -359.975 where: short stacking energy: -137.199 Base-Backbone interact. energy: -0.089 local terms energy: -130.673377 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -576.885847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.885847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.131939 (E_RNA) where: Base-Base interactions energy: -411.907 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.587 local terms energy: -164.637471 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -50.087 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: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -572.198868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.198868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.529146 (E_RNA) where: Base-Base interactions energy: -408.718 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.003 local terms energy: -164.700971 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -553.595946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.595946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.681251 (E_RNA) where: Base-Base interactions energy: -416.485 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.006 local terms energy: -137.189694 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -554.111371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.111371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.790034 (E_RNA) where: Base-Base interactions energy: -400.015 where: short stacking energy: -161.552 Base-Backbone interact. energy: -0.005 local terms energy: -154.770280 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -52.027 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: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -536.871475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.871475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.778010 (E_RNA) where: Base-Base interactions energy: -384.561 where: short stacking energy: -151.576 Base-Backbone interact. energy: -0.281 local terms energy: -152.935259 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -534.374214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.374214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.944462 (E_RNA) where: Base-Base interactions energy: -384.183 where: short stacking energy: -149.310 Base-Backbone interact. energy: -0.108 local terms energy: -150.652974 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -531.582792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.582792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.359423 (E_RNA) where: Base-Base interactions energy: -381.253 where: short stacking energy: -150.894 Base-Backbone interact. energy: -0.002 local terms energy: -151.104110 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -41.207 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: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -520.446731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.446731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.970350 (E_RNA) where: Base-Base interactions energy: -383.390 where: short stacking energy: -154.211 Base-Backbone interact. energy: -0.026 local terms energy: -137.911236 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -514.399410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.399410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.585096 (E_RNA) where: Base-Base interactions energy: -373.748 where: short stacking energy: -141.850 Base-Backbone interact. energy: -0.592 local terms energy: -140.245718 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -44.750 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: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -508.986927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.986927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.782487 (E_RNA) where: Base-Base interactions energy: -369.609 where: short stacking energy: -141.834 Base-Backbone interact. energy: -0.071 local terms energy: -140.102397 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -571.254392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.254392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.476150 (E_RNA) where: Base-Base interactions energy: -407.604 where: short stacking energy: -165.366 Base-Backbone interact. energy: -0.054 local terms energy: -163.818258 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -51.729 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: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -562.336866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.336866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.516880 (E_RNA) where: Base-Base interactions energy: -404.337 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.124 local terms energy: -158.523477 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -559.374294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.374294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.968718 (E_RNA) where: Base-Base interactions energy: -402.500 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.001 local terms energy: -157.467754 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -45.569 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: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -554.147763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.147763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.423092 (E_RNA) where: Base-Base interactions energy: -400.925 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.001 local terms energy: -153.496983 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -538.913751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.913751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.397769 (E_RNA) where: Base-Base interactions energy: -387.745 where: short stacking energy: -153.495 Base-Backbone interact. energy: -0.168 local terms energy: -151.484540 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -48.118 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: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -517.934011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.934011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.376880 (E_RNA) where: Base-Base interactions energy: -379.000 where: short stacking energy: -150.606 Base-Backbone interact. energy: -0.017 local terms energy: -139.359947 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -46.793 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: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -527.480648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.480648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.765277 (E_RNA) where: Base-Base interactions energy: -383.161 where: short stacking energy: -146.139 Base-Backbone interact. energy: -0.042 local terms energy: -144.562263 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -507.648681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.648681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.237316 (E_RNA) where: Base-Base interactions energy: -369.058 where: short stacking energy: -135.840 Base-Backbone interact. energy: -0.007 local terms energy: -139.172494 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -504.945960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.945960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.489992 (E_RNA) where: Base-Base interactions energy: -364.831 where: short stacking energy: -147.758 Base-Backbone interact. energy: -0.424 local terms energy: -140.235626 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -45.731 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: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -504.067271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.067271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.505076 (E_RNA) where: Base-Base interactions energy: -387.271 where: short stacking energy: -150.158 Base-Backbone interact. energy: -0.008 local terms energy: -117.416216 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.438 (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: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -568.732243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.732243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.813488 (E_RNA) where: Base-Base interactions energy: -405.318 where: short stacking energy: -152.443 Base-Backbone interact. energy: 1.045 local terms energy: -164.539700 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -44.294 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -566.022037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.022037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.190109 (E_RNA) where: Base-Base interactions energy: -406.928 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.122 local terms energy: -159.139636 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -561.682660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.682660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.947156 (E_RNA) where: Base-Base interactions energy: -404.248 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.240 local terms energy: -157.458900 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -48.621 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: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -539.295746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.295746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.638694 (E_RNA) where: Base-Base interactions energy: -400.441 where: short stacking energy: -153.365 Base-Backbone interact. energy: -0.094 local terms energy: -139.103450 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -44.070 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: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -540.354665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.354665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.541919 (E_RNA) where: Base-Base interactions energy: -388.735 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.008 local terms energy: -151.799041 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -525.003106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.003106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.564964 (E_RNA) where: Base-Base interactions energy: -378.633 where: short stacking energy: -148.228 Base-Backbone interact. energy: -0.081 local terms energy: -146.850548 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -529.910900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.910900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.168585 (E_RNA) where: Base-Base interactions energy: -381.150 where: short stacking energy: -142.615 Base-Backbone interact. energy: -0.100 local terms energy: -150.864467 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -514.571221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.571221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.070510 (E_RNA) where: Base-Base interactions energy: -384.763 where: short stacking energy: -146.446 Base-Backbone interact. energy: -0.102 local terms energy: -130.224474 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -511.332356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.332356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.780610 (E_RNA) where: Base-Base interactions energy: -364.507 where: short stacking energy: -145.922 Base-Backbone interact. energy: -0.035 local terms energy: -148.532421 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -497.089799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.089799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.524698 (E_RNA) where: Base-Base interactions energy: -369.873 where: short stacking energy: -144.092 Base-Backbone interact. energy: -0.082 local terms energy: -128.405807 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -577.995771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.995771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.112036 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.005 local terms energy: -168.662593 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -50.705 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: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -553.865018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.865018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.970053 (E_RNA) where: Base-Base interactions energy: -403.995 where: short stacking energy: -154.153 Base-Backbone interact. energy: 0.499 local terms energy: -150.473375 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -44.792 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: 168 Temperature: 1.000000 Total energy: -556.745119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.745119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.005810 (E_RNA) where: Base-Base interactions energy: -404.412 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.001 local terms energy: -152.592648 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -47.269 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: 168 Temperature: 1.050000 Total energy: -546.489807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.489807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.667483 (E_RNA) where: Base-Base interactions energy: -392.781 where: short stacking energy: -151.071 Base-Backbone interact. energy: -0.058 local terms energy: -153.828681 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -530.670916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.670916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.996131 (E_RNA) where: Base-Base interactions energy: -391.155 where: short stacking energy: -150.447 Base-Backbone interact. energy: -0.023 local terms energy: -139.817365 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -521.341054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.341054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.521446 (E_RNA) where: Base-Base interactions energy: -387.297 where: short stacking energy: -150.740 Base-Backbone interact. energy: -0.008 local terms energy: -134.216296 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -44.009 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: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -531.948450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.948450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.202600 (E_RNA) where: Base-Base interactions energy: -383.487 where: short stacking energy: -148.610 Base-Backbone interact. energy: -0.008 local terms energy: -148.707522 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -499.350715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.350715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.856371 (E_RNA) where: Base-Base interactions energy: -366.248 where: short stacking energy: -140.993 Base-Backbone interact. energy: -0.284 local terms energy: -133.324374 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -519.856559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.856559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.041759 (E_RNA) where: Base-Base interactions energy: -372.521 where: short stacking energy: -140.972 Base-Backbone interact. energy: 1.408 local terms energy: -149.850390 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -505.246446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.246446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.871678 (E_RNA) where: Base-Base interactions energy: -362.308 where: short stacking energy: -140.041 Base-Backbone interact. energy: -0.387 local terms energy: -143.176711 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -570.543237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.543237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.764021 (E_RNA) where: Base-Base interactions energy: -417.612 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.001 local terms energy: -153.151239 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -49.688 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: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -568.248906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.248906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.418116 (E_RNA) where: Base-Base interactions energy: -413.306 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.001 local terms energy: -155.111876 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -561.217345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.217345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.440681 (E_RNA) where: Base-Base interactions energy: -408.755 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.003 local terms energy: -152.833550 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.223 (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: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -547.848458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.848458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.176708 (E_RNA) where: Base-Base interactions energy: -399.549 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.001 local terms energy: -148.626454 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -540.856482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.856482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.317624 (E_RNA) where: Base-Base interactions energy: -389.796 where: short stacking energy: -155.395 Base-Backbone interact. energy: -0.219 local terms energy: -151.302789 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -526.385433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.385433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.680649 (E_RNA) where: Base-Base interactions energy: -389.734 where: short stacking energy: -148.242 Base-Backbone interact. energy: -0.013 local terms energy: -136.933613 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -521.387107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.387107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.073682 (E_RNA) where: Base-Base interactions energy: -380.152 where: short stacking energy: -145.333 Base-Backbone interact. energy: -0.016 local terms energy: -141.904866 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -511.225893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.225893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.823407 (E_RNA) where: Base-Base interactions energy: -369.061 where: short stacking energy: -138.017 Base-Backbone interact. energy: -0.655 local terms energy: -142.153325 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -502.293749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.293749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.970515 (E_RNA) where: Base-Base interactions energy: -366.775 where: short stacking energy: -147.747 Base-Backbone interact. energy: -0.010 local terms energy: -136.184674 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -495.226419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.226419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.920227 (E_RNA) where: Base-Base interactions energy: -367.788 where: short stacking energy: -135.503 Base-Backbone interact. energy: -0.273 local terms energy: -127.859513 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -573.261634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.261634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.380568 (E_RNA) where: Base-Base interactions energy: -410.418 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.003 local terms energy: -162.959872 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -573.082403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.082403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.489891 (E_RNA) where: Base-Base interactions energy: -414.547 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.007 local terms energy: -158.935727 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -48.661 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: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -557.687926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.687926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.938745 (E_RNA) where: Base-Base interactions energy: -399.688 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.280 local terms energy: -158.831593 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -542.406370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.406370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.606124 (E_RNA) where: Base-Base interactions energy: -391.128 where: short stacking energy: -153.066 Base-Backbone interact. energy: -0.453 local terms energy: -151.025151 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -48.261 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: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -533.387168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.387168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.786515 (E_RNA) where: Base-Base interactions energy: -384.604 where: short stacking energy: -149.630 Base-Backbone interact. energy: -0.013 local terms energy: -149.170109 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -540.128115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.128115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.366365 (E_RNA) where: Base-Base interactions energy: -393.952 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.044 local terms energy: -146.370580 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -524.845607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.845607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.276610 (E_RNA) where: Base-Base interactions energy: -378.079 where: short stacking energy: -145.343 Base-Backbone interact. energy: -0.005 local terms energy: -147.314320 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -516.487751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.487751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.161662 (E_RNA) where: Base-Base interactions energy: -378.663 where: short stacking energy: -139.727 Base-Backbone interact. energy: -0.053 local terms energy: -138.445567 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -498.627328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.627328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.155735 (E_RNA) where: Base-Base interactions energy: -357.180 where: short stacking energy: -138.983 Base-Backbone interact. energy: -0.126 local terms energy: -142.333967 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -491.714653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.714653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.888639 (E_RNA) where: Base-Base interactions energy: -361.857 where: short stacking energy: -142.162 Base-Backbone interact. energy: -0.112 local terms energy: -130.993289 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -573.991117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.991117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.307360 (E_RNA) where: Base-Base interactions energy: -406.421 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.001 local terms energy: -167.886181 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -569.054636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.054636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.160481 (E_RNA) where: Base-Base interactions energy: -407.092 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.002 local terms energy: -162.067029 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -564.049354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.049354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.349183 (E_RNA) where: Base-Base interactions energy: -407.378 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.377 local terms energy: -156.595125 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -48.653 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: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -545.991039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.991039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.427646 (E_RNA) where: Base-Base interactions energy: -386.933 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.070 local terms energy: -159.423931 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -47.206 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: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -537.014299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.014299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.197623 (E_RNA) where: Base-Base interactions energy: -388.807 where: short stacking energy: -143.681 Base-Backbone interact. energy: -0.002 local terms energy: -148.388439 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -541.167942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.167942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.414157 (E_RNA) where: Base-Base interactions energy: -393.934 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.044 local terms energy: -147.436388 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -48.317 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: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -521.593740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.593740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.058186 (E_RNA) where: Base-Base interactions energy: -381.335 where: short stacking energy: -152.465 Base-Backbone interact. energy: -0.002 local terms energy: -140.720419 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -46.865 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: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -507.233600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.233600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.350280 (E_RNA) where: Base-Base interactions energy: -374.111 where: short stacking energy: -138.859 Base-Backbone interact. energy: -0.711 local terms energy: -132.528654 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -39.692 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: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -505.608553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.608553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.043650 (E_RNA) where: Base-Base interactions energy: -374.140 where: short stacking energy: -146.485 Base-Backbone interact. energy: -0.001 local terms energy: -131.903053 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -488.664807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.664807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.314357 (E_RNA) where: Base-Base interactions energy: -360.130 where: short stacking energy: -139.473 Base-Backbone interact. energy: -0.002 local terms energy: -129.182382 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -573.205040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.205040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.316753 (E_RNA) where: Base-Base interactions energy: -413.857 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.001 local terms energy: -159.458495 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -47.322 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: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -567.207220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.207220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.310164 (E_RNA) where: Base-Base interactions energy: -406.056 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.004 local terms energy: -161.250135 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -556.484322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.484322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.597125 (E_RNA) where: Base-Base interactions energy: -400.357 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.053 local terms energy: -156.187161 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -48.471 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: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -548.357365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.357365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.626529 (E_RNA) where: Base-Base interactions energy: -392.395 where: short stacking energy: -150.810 Base-Backbone interact. energy: -0.240 local terms energy: -155.992251 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -46.882 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: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -546.674512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.674512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.015550 (E_RNA) where: Base-Base interactions energy: -392.128 where: short stacking energy: -148.268 Base-Backbone interact. energy: -0.082 local terms energy: -154.806298 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -47.319 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: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -536.949643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.949643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.396525 (E_RNA) where: Base-Base interactions energy: -383.879 where: short stacking energy: -145.873 Base-Backbone interact. energy: -0.004 local terms energy: -153.567566 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -520.902589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.902589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.456344 (E_RNA) where: Base-Base interactions energy: -387.612 where: short stacking energy: -157.093 Base-Backbone interact. energy: -0.006 local terms energy: -133.923393 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -522.683133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.683133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.006796 (E_RNA) where: Base-Base interactions energy: -387.355 where: short stacking energy: -154.814 Base-Backbone interact. energy: -0.071 local terms energy: -135.580909 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -45.776 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: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -498.867450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.867450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.352448 (E_RNA) where: Base-Base interactions energy: -369.404 where: short stacking energy: -140.823 Base-Backbone interact. energy: 0.350 local terms energy: -130.298378 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -43.785 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: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -494.034610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.034610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.334135 (E_RNA) where: Base-Base interactions energy: -362.210 where: short stacking energy: -134.737 Base-Backbone interact. energy: -0.157 local terms energy: -131.966995 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -41.587 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: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -569.112981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.112981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.263961 (E_RNA) where: Base-Base interactions energy: -404.513 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.002 local terms energy: -164.749074 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -570.606063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.606063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.041932 (E_RNA) where: Base-Base interactions energy: -406.911 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.000 local terms energy: -164.130994 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -48.305 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: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -553.648166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.648166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.816895 (E_RNA) where: Base-Base interactions energy: -406.281 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.281 local terms energy: -147.254492 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -47.895 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: 173 Temperature: 1.050000 Total energy: -544.132162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.132162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.242602 (E_RNA) where: Base-Base interactions energy: -402.587 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.001 local terms energy: -141.654852 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -45.983 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: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -567.397365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.397365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.725928 (E_RNA) where: Base-Base interactions energy: -405.458 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.013 local terms energy: -162.255189 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -533.047925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.047925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.553089 (E_RNA) where: Base-Base interactions energy: -392.893 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.167 local terms energy: -144.757306 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -502.414526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.414526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.602103 (E_RNA) where: Base-Base interactions energy: -368.930 where: short stacking energy: -140.943 Base-Backbone interact. energy: -0.010 local terms energy: -134.188661 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -514.288575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.288575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.973967 (E_RNA) where: Base-Base interactions energy: -376.891 where: short stacking energy: -153.540 Base-Backbone interact. energy: -0.171 local terms energy: -137.912009 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -42.024 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: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -503.055987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.055987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.285168 (E_RNA) where: Base-Base interactions energy: -374.016 where: short stacking energy: -147.651 Base-Backbone interact. energy: -0.573 local terms energy: -129.695482 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -39.790 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: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -486.716152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.716152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.488959 (E_RNA) where: Base-Base interactions energy: -348.303 where: short stacking energy: -131.418 Base-Backbone interact. energy: -0.049 local terms energy: -139.136987 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -41.654 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: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -570.061880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.061880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.220723 (E_RNA) where: Base-Base interactions energy: -413.798 where: short stacking energy: -161.934 Base-Backbone interact. energy: -0.001 local terms energy: -156.421836 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -571.557596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.557596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.969473 (E_RNA) where: Base-Base interactions energy: -406.329 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.001 local terms energy: -165.639027 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -51.101 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: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -555.989938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.989938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.099359 (E_RNA) where: Base-Base interactions energy: -400.957 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.015 local terms energy: -155.127212 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -45.946 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: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -544.595646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.595646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.938412 (E_RNA) where: Base-Base interactions energy: -405.065 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.001 local terms energy: -140.380025 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -541.965307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.965307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.718481 (E_RNA) where: Base-Base interactions energy: -396.927 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.181 local terms energy: -145.609847 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -541.427644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.427644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.507297 (E_RNA) where: Base-Base interactions energy: -396.939 where: short stacking energy: -158.025 Base-Backbone interact. energy: -0.243 local terms energy: -144.325386 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -539.767170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.767170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.886567 (E_RNA) where: Base-Base interactions energy: -393.471 where: short stacking energy: -151.669 Base-Backbone interact. energy: -0.090 local terms energy: -146.325108 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -502.445910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.445910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.932058 (E_RNA) where: Base-Base interactions energy: -364.145 where: short stacking energy: -143.449 Base-Backbone interact. energy: -0.501 local terms energy: -139.017738 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -502.346344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.346344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.691420 (E_RNA) where: Base-Base interactions energy: -375.275 where: short stacking energy: -148.437 Base-Backbone interact. energy: -0.030 local terms energy: -127.386944 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -486.937186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.937186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.509964 (E_RNA) where: Base-Base interactions energy: -361.907 where: short stacking energy: -136.011 Base-Backbone interact. energy: -0.013 local terms energy: -125.589669 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -41.692 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: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -571.571582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.571582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.137610 (E_RNA) where: Base-Base interactions energy: -409.153 where: short stacking energy: -157.994 Base-Backbone interact. energy: -0.077 local terms energy: -162.908289 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -48.198 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: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -567.686521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.686521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.087985 (E_RNA) where: Base-Base interactions energy: -406.040 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.016 local terms energy: -162.032252 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -565.325866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.325866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.529983 (E_RNA) where: Base-Base interactions energy: -395.595 where: short stacking energy: -155.106 Base-Backbone interact. energy: -0.160 local terms energy: -169.774982 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -48.763 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: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -551.734039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.734039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.395048 (E_RNA) where: Base-Base interactions energy: -396.882 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.052 local terms energy: -155.488593 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -554.556433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.556433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.877572 (E_RNA) where: Base-Base interactions energy: -399.862 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.025 local terms energy: -154.990640 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -539.642636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.642636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.135017 (E_RNA) where: Base-Base interactions energy: -394.519 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.215 local terms energy: -145.401299 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -521.851810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.851810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.474640 (E_RNA) where: Base-Base interactions energy: -376.478 where: short stacking energy: -143.211 Base-Backbone interact. energy: -0.003 local terms energy: -145.994312 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -47.964 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: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -510.198583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.198583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.572184 (E_RNA) where: Base-Base interactions energy: -376.940 where: short stacking energy: -147.080 Base-Backbone interact. energy: -0.623 local terms energy: -133.009221 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -41.400 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: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -513.330501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.330501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.920905 (E_RNA) where: Base-Base interactions energy: -369.896 where: short stacking energy: -136.642 Base-Backbone interact. energy: -0.012 local terms energy: -145.262036 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -489.251917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.251917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.601511 (E_RNA) where: Base-Base interactions energy: -367.589 where: short stacking energy: -138.968 Base-Backbone interact. energy: -0.050 local terms energy: -121.962582 where: bonds (distance) C4'-P energy: -9.877 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -572.332808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.332808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.630186 (E_RNA) where: Base-Base interactions energy: -410.252 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.290 local terms energy: -162.088132 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -48.973 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: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -559.850713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.850713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.250388 (E_RNA) where: Base-Base interactions energy: -397.300 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.002 local terms energy: -162.948350 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -559.264860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.264860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.878819 (E_RNA) where: Base-Base interactions energy: -397.641 where: short stacking energy: -152.753 Base-Backbone interact. energy: -0.128 local terms energy: -162.109631 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -47.735 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: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -544.019696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.019696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.432282 (E_RNA) where: Base-Base interactions energy: -395.155 where: short stacking energy: -152.426 Base-Backbone interact. energy: 0.483 local terms energy: -149.759697 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -41.192 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: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -551.823263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.823263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.522617 (E_RNA) where: Base-Base interactions energy: -395.800 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.636 local terms energy: -156.086187 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -45.602 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: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -537.225069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.225069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.293957 (E_RNA) where: Base-Base interactions energy: -387.321 where: short stacking energy: -153.731 Base-Backbone interact. energy: -0.006 local terms energy: -149.966999 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -49.727 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: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -524.376416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.376416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.844507 (E_RNA) where: Base-Base interactions energy: -377.906 where: short stacking energy: -147.874 Base-Backbone interact. energy: -0.002 local terms energy: -146.935719 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -508.862749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.862749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.985859 (E_RNA) where: Base-Base interactions energy: -377.037 where: short stacking energy: -142.372 Base-Backbone interact. energy: -0.013 local terms energy: -131.935584 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -41.953 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: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -520.778650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.778650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.940548 (E_RNA) where: Base-Base interactions energy: -375.434 where: short stacking energy: -147.591 Base-Backbone interact. energy: -0.134 local terms energy: -145.371814 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -45.405 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: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -505.682324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.682324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.469695 (E_RNA) where: Base-Base interactions energy: -373.197 where: short stacking energy: -146.192 Base-Backbone interact. energy: -0.098 local terms energy: -133.547859 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -572.776937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.776937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.237433 (E_RNA) where: Base-Base interactions energy: -400.601 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.531 local terms energy: -172.105083 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -48.981 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: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -561.328113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.328113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.516313 (E_RNA) where: Base-Base interactions energy: -406.462 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.043 local terms energy: -155.011715 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -46.459 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: 177 Temperature: 1.000000 Total energy: -556.922547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.922547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.991657 (E_RNA) where: Base-Base interactions energy: -398.040 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.095 local terms energy: -158.857206 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -47.715 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: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -555.693046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.693046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.775263 (E_RNA) where: Base-Base interactions energy: -395.107 where: short stacking energy: -153.991 Base-Backbone interact. energy: -0.001 local terms energy: -160.831249 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -532.379710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.379710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.399996 (E_RNA) where: Base-Base interactions energy: -376.880 where: short stacking energy: -141.718 Base-Backbone interact. energy: -0.013 local terms energy: -156.506776 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -529.340525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.340525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.968840 (E_RNA) where: Base-Base interactions energy: -384.871 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.413 local terms energy: -144.684953 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -43.630 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: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -533.612401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.612401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.250202 (E_RNA) where: Base-Base interactions energy: -382.223 where: short stacking energy: -152.538 Base-Backbone interact. energy: -0.022 local terms energy: -152.005399 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -510.125857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.125857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.540708 (E_RNA) where: Base-Base interactions energy: -371.119 where: short stacking energy: -145.255 Base-Backbone interact. energy: -0.117 local terms energy: -139.305245 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -507.237729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.237729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.837749 (E_RNA) where: Base-Base interactions energy: -367.788 where: short stacking energy: -145.882 Base-Backbone interact. energy: -0.034 local terms energy: -140.015360 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -45.312 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: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -494.794850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.794850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.408367 (E_RNA) where: Base-Base interactions energy: -363.839 where: short stacking energy: -144.696 Base-Backbone interact. energy: -0.089 local terms energy: -131.480234 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -38.658 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: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -578.388596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.388596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.486028 (E_RNA) where: Base-Base interactions energy: -409.404 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.003 local terms energy: -169.079416 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -565.105566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.105566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.412344 (E_RNA) where: Base-Base interactions energy: -402.292 where: short stacking energy: -159.577 Base-Backbone interact. energy: 1.724 local terms energy: -164.844288 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -554.384623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.384623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.897046 (E_RNA) where: Base-Base interactions energy: -399.522 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.010 local terms energy: -155.364927 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -540.594629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.594629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.808341 (E_RNA) where: Base-Base interactions energy: -384.243 where: short stacking energy: -147.005 Base-Backbone interact. energy: -0.288 local terms energy: -156.581355 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -544.191108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.191108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.401147 (E_RNA) where: Base-Base interactions energy: -404.931 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.023 local terms energy: -139.447404 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -47.874 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: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -530.683609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.683609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.022298 (E_RNA) where: Base-Base interactions energy: -381.578 where: short stacking energy: -146.573 Base-Backbone interact. energy: -0.085 local terms energy: -150.458850 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -536.208605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.208605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.483176 (E_RNA) where: Base-Base interactions energy: -387.275 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.789 local terms energy: -148.419073 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -47.316 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: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -520.455787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.455787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.716335 (E_RNA) where: Base-Base interactions energy: -373.339 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.145 local terms energy: -147.232721 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -46.705 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: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -512.321665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.321665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.108081 (E_RNA) where: Base-Base interactions energy: -374.237 where: short stacking energy: -137.198 Base-Backbone interact. energy: -0.012 local terms energy: -139.528080 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -498.080879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.080879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.523858 (E_RNA) where: Base-Base interactions energy: -370.328 where: short stacking energy: -143.180 Base-Backbone interact. energy: -0.020 local terms energy: -128.175997 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -45.651 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: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -583.823079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.823079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.052225 (E_RNA) where: Base-Base interactions energy: -411.350 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.018 local terms energy: -172.685005 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -53.214 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: 179 Temperature: 0.950000 Total energy: -572.441600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.441600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.646502 (E_RNA) where: Base-Base interactions energy: -412.268 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.007 local terms energy: -160.372259 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -49.067 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: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -557.211808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.211808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.620965 (E_RNA) where: Base-Base interactions energy: -407.116 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.292 local terms energy: -150.213120 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -46.607 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: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -548.180381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.180381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.565997 (E_RNA) where: Base-Base interactions energy: -401.018 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.002 local terms energy: -147.546242 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -542.266362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.266362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.666381 (E_RNA) where: Base-Base interactions energy: -391.333 where: short stacking energy: -151.450 Base-Backbone interact. energy: -0.001 local terms energy: -151.333254 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -543.628581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.628581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.908148 (E_RNA) where: Base-Base interactions energy: -386.081 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.003 local terms energy: -157.823767 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -518.029664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.029664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.283456 (E_RNA) where: Base-Base interactions energy: -383.486 where: short stacking energy: -151.690 Base-Backbone interact. energy: -0.061 local terms energy: -134.736256 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -519.806986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.806986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.731121 (E_RNA) where: Base-Base interactions energy: -375.610 where: short stacking energy: -147.354 Base-Backbone interact. energy: -0.017 local terms energy: -145.321724 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -519.829676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.829676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.842363 (E_RNA) where: Base-Base interactions energy: -375.090 where: short stacking energy: -139.542 Base-Backbone interact. energy: -0.013 local terms energy: -144.739426 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -500.547387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.547387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.962781 (E_RNA) where: Base-Base interactions energy: -369.257 where: short stacking energy: -144.081 Base-Backbone interact. energy: -0.241 local terms energy: -131.463939 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -574.470573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.470573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.790106 (E_RNA) where: Base-Base interactions energy: -406.496 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.004 local terms energy: -168.290271 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -49.376 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: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -575.638024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.638024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.868630 (E_RNA) where: Base-Base interactions energy: -414.926 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.026 local terms energy: -160.916573 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -51.565 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: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -558.967750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.967750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.184404 (E_RNA) where: Base-Base interactions energy: -401.661 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.001 local terms energy: -158.932721 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -42.165 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -554.498697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.498697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.535273 (E_RNA) where: Base-Base interactions energy: -411.253 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.290 local terms energy: -142.992261 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -544.602949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.602949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.256383 (E_RNA) where: Base-Base interactions energy: -392.075 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.002 local terms energy: -153.179488 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -46.629 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: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -529.284526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.284526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.545481 (E_RNA) where: Base-Base interactions energy: -385.131 where: short stacking energy: -152.160 Base-Backbone interact. energy: -0.041 local terms energy: -144.373193 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -522.295957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.295957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.593386 (E_RNA) where: Base-Base interactions energy: -384.046 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.045 local terms energy: -138.647734 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -524.148386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.148386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.644858 (E_RNA) where: Base-Base interactions energy: -373.401 where: short stacking energy: -153.237 Base-Backbone interact. energy: -0.066 local terms energy: -151.177503 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -45.404 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: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -512.639329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.639329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.218497 (E_RNA) where: Base-Base interactions energy: -362.725 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.007 local terms energy: -150.486716 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -40.825 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: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -508.811959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.811959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.476010 (E_RNA) where: Base-Base interactions energy: -364.244 where: short stacking energy: -143.779 Base-Backbone interact. energy: -0.052 local terms energy: -145.180039 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -44.928 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: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -575.119484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.119484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.297961 (E_RNA) where: Base-Base interactions energy: -405.961 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.280 local terms energy: -169.057324 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -576.023746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.023746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.351349 (E_RNA) where: Base-Base interactions energy: -407.730 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.578 local terms energy: -168.043459 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -49.634 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: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -558.060411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.060411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.369836 (E_RNA) where: Base-Base interactions energy: -407.366 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.014 local terms energy: -150.990298 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -48.702 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: 181 Temperature: 1.050000 Total energy: -565.771160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.771160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.334379 (E_RNA) where: Base-Base interactions energy: -401.366 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.213 local terms energy: -164.755561 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -47.990 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: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -532.812397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.812397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.004874 (E_RNA) where: Base-Base interactions energy: -396.516 where: short stacking energy: -152.899 Base-Backbone interact. energy: -0.025 local terms energy: -136.464544 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -536.541380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.541380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.257227 (E_RNA) where: Base-Base interactions energy: -391.675 where: short stacking energy: -153.157 Base-Backbone interact. energy: -0.047 local terms energy: -145.534935 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -524.341657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.341657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.445844 (E_RNA) where: Base-Base interactions energy: -383.808 where: short stacking energy: -147.495 Base-Backbone interact. energy: -0.044 local terms energy: -142.187188 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -514.193846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.193846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.550359 (E_RNA) where: Base-Base interactions energy: -383.368 where: short stacking energy: -151.945 Base-Backbone interact. energy: -0.023 local terms energy: -131.159092 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -527.061275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.061275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.225785 (E_RNA) where: Base-Base interactions energy: -382.628 where: short stacking energy: -149.863 Base-Backbone interact. energy: -0.326 local terms energy: -144.903912 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -502.603194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.603194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.155196 (E_RNA) where: Base-Base interactions energy: -372.339 where: short stacking energy: -132.465 Base-Backbone interact. energy: 0.316 local terms energy: -131.132219 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -571.722281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.722281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.991380 (E_RNA) where: Base-Base interactions energy: -400.273 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.001 local terms energy: -171.717499 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -48.588 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: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -564.728255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.728255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.311873 (E_RNA) where: Base-Base interactions energy: -401.412 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.010 local terms energy: -163.889981 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -47.585 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: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -560.732865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.732865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.054551 (E_RNA) where: Base-Base interactions energy: -403.299 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.002 local terms energy: -157.753345 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -551.599102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.599102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.175651 (E_RNA) where: Base-Base interactions energy: -400.556 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.011 local terms energy: -151.608588 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -46.051 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: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -547.746552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.746552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.107757 (E_RNA) where: Base-Base interactions energy: -398.193 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.748 local terms energy: -149.166813 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -524.473069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.473069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.439244 (E_RNA) where: Base-Base interactions energy: -376.648 where: short stacking energy: -136.002 Base-Backbone interact. energy: -0.004 local terms energy: -148.786989 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -528.497837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.497837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.546853 (E_RNA) where: Base-Base interactions energy: -386.244 where: short stacking energy: -149.380 Base-Backbone interact. energy: -0.004 local terms energy: -142.298731 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -44.212 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: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -516.546841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.546841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.801430 (E_RNA) where: Base-Base interactions energy: -387.411 where: short stacking energy: -146.456 Base-Backbone interact. energy: -0.071 local terms energy: -129.318826 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -500.656779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.656779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.984777 (E_RNA) where: Base-Base interactions energy: -366.121 where: short stacking energy: -139.388 Base-Backbone interact. energy: -0.075 local terms energy: -134.788702 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -515.929599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.929599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.179248 (E_RNA) where: Base-Base interactions energy: -373.606 where: short stacking energy: -145.251 Base-Backbone interact. energy: -0.010 local terms energy: -142.563353 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -43.838 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: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -577.988804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.988804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.060456 (E_RNA) where: Base-Base interactions energy: -411.198 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.002 local terms energy: -166.860432 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -51.241 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: 183 Temperature: 0.950000 Total energy: -556.295415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.295415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.517150 (E_RNA) where: Base-Base interactions energy: -410.612 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.048 local terms energy: -145.857317 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -47.442 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: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -556.249788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.249788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.318669 (E_RNA) where: Base-Base interactions energy: -400.545 where: short stacking energy: -158.620 Base-Backbone interact. energy: -0.005 local terms energy: -155.768701 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -47.231 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: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -558.970550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.970550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.273625 (E_RNA) where: Base-Base interactions energy: -401.057 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.219 local terms energy: -157.997666 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -46.826 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: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -544.316509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.316509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.517445 (E_RNA) where: Base-Base interactions energy: -392.070 where: short stacking energy: -157.248 Base-Backbone interact. energy: -0.002 local terms energy: -152.445264 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -46.948 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: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -525.992169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.992169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.326105 (E_RNA) where: Base-Base interactions energy: -385.979 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.221 local terms energy: -140.125545 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -526.434247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.434247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.021606 (E_RNA) where: Base-Base interactions energy: -374.871 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.080 local terms energy: -152.070645 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -44.875 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: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -501.542514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.542514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.963672 (E_RNA) where: Base-Base interactions energy: -378.217 where: short stacking energy: -142.986 Base-Backbone interact. energy: -0.002 local terms energy: -123.744729 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -38.622 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: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -483.939883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.939883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.063307 (E_RNA) where: Base-Base interactions energy: -362.076 where: short stacking energy: -132.426 Base-Backbone interact. energy: -0.609 local terms energy: -122.429024 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -517.217765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.217765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.645852 (E_RNA) where: Base-Base interactions energy: -367.086 where: short stacking energy: -145.779 Base-Backbone interact. energy: -0.053 local terms energy: -150.506925 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -49.414 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: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -574.494942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.494942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.596981 (E_RNA) where: Base-Base interactions energy: -409.273 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.001 local terms energy: -165.322321 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -559.252671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.252671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.665567 (E_RNA) where: Base-Base interactions energy: -398.417 where: short stacking energy: -156.589 Base-Backbone interact. energy: -0.325 local terms energy: -160.923687 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -47.570 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: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -565.127769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.127769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.263567 (E_RNA) where: Base-Base interactions energy: -404.224 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.002 local terms energy: -161.037269 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -545.259158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.259158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.890894 (E_RNA) where: Base-Base interactions energy: -392.544 where: short stacking energy: -150.168 Base-Backbone interact. energy: -0.198 local terms energy: -153.148825 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -535.437108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.437108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.471115 (E_RNA) where: Base-Base interactions energy: -383.963 where: short stacking energy: -155.778 Base-Backbone interact. energy: -0.015 local terms energy: -152.493412 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -49.324 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: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -521.738021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.738021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.933257 (E_RNA) where: Base-Base interactions energy: -384.993 where: short stacking energy: -144.678 Base-Backbone interact. energy: -0.094 local terms energy: -136.846153 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -44.393 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: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -516.721483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.721483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.843632 (E_RNA) where: Base-Base interactions energy: -388.258 where: short stacking energy: -148.326 Base-Backbone interact. energy: -0.004 local terms energy: -128.581427 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -47.890 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: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -513.029630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.029630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.889623 (E_RNA) where: Base-Base interactions energy: -367.251 where: short stacking energy: -144.554 Base-Backbone interact. energy: -0.096 local terms energy: -146.542471 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -517.351235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.351235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.829536 (E_RNA) where: Base-Base interactions energy: -383.018 where: short stacking energy: -158.232 Base-Backbone interact. energy: -0.053 local terms energy: -134.758677 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -505.979997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.979997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.324020 (E_RNA) where: Base-Base interactions energy: -374.892 where: short stacking energy: -142.121 Base-Backbone interact. energy: -0.425 local terms energy: -133.138988 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -578.691380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.691380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.900340 (E_RNA) where: Base-Base interactions energy: -413.377 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.002 local terms energy: -167.823468 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.301 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -568.199172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.199172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.280351 (E_RNA) where: Base-Base interactions energy: -411.204 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.020 local terms energy: -157.733869 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -574.139999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.139999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.242594 (E_RNA) where: Base-Base interactions energy: -413.290 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.108 local terms energy: -160.844983 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -545.142344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.142344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.763114 (E_RNA) where: Base-Base interactions energy: -393.925 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.001 local terms energy: -151.836849 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -47.934 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: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -550.448838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.448838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.743443 (E_RNA) where: Base-Base interactions energy: -409.284 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.107 local terms energy: -141.352070 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -46.577 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: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -526.064601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.064601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.126494 (E_RNA) where: Base-Base interactions energy: -387.645 where: short stacking energy: -148.155 Base-Backbone interact. energy: -0.902 local terms energy: -138.881747 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -521.813695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.813695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.172297 (E_RNA) where: Base-Base interactions energy: -377.882 where: short stacking energy: -145.651 Base-Backbone interact. energy: -0.123 local terms energy: -144.485968 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -529.293326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.293326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.281113 (E_RNA) where: Base-Base interactions energy: -374.371 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.012 local terms energy: -155.916346 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.988 (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: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -509.356922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.356922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.023191 (E_RNA) where: Base-Base interactions energy: -367.776 where: short stacking energy: -139.128 Base-Backbone interact. energy: -0.013 local terms energy: -142.233849 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -48.653 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: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -485.972059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.972059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.510026 (E_RNA) where: Base-Base interactions energy: -368.864 where: short stacking energy: -137.737 Base-Backbone interact. energy: -0.057 local terms energy: -117.589300 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -572.422500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.422500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.626148 (E_RNA) where: Base-Base interactions energy: -411.005 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.003 local terms energy: -161.779055 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -560.182903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.182903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.462194 (E_RNA) where: Base-Base interactions energy: -415.872 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.017 local terms energy: -144.573408 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -49.639 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: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -549.650093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.650093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.848309 (E_RNA) where: Base-Base interactions energy: -390.486 where: short stacking energy: -153.622 Base-Backbone interact. energy: -0.001 local terms energy: -159.361708 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -547.894499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.894499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.924395 (E_RNA) where: Base-Base interactions energy: -395.884 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.013 local terms energy: -153.027837 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 1.030 (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: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -524.497012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.497012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.612313 (E_RNA) where: Base-Base interactions energy: -381.592 where: short stacking energy: -139.478 Base-Backbone interact. energy: -0.083 local terms energy: -142.936443 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -540.080361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.080361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.560401 (E_RNA) where: Base-Base interactions energy: -384.831 where: short stacking energy: -157.393 Base-Backbone interact. energy: -0.211 local terms energy: -155.518277 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -523.881261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.881261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.105599 (E_RNA) where: Base-Base interactions energy: -382.522 where: short stacking energy: -147.490 Base-Backbone interact. energy: -0.007 local terms energy: -141.575973 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -43.395 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: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -526.181332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.181332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.414495 (E_RNA) where: Base-Base interactions energy: -370.284 where: short stacking energy: -147.130 Base-Backbone interact. energy: -0.211 local terms energy: -155.918839 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -489.625647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.625647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.842284 (E_RNA) where: Base-Base interactions energy: -364.774 where: short stacking energy: -141.448 Base-Backbone interact. energy: 0.118 local terms energy: -126.029373 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -508.920801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.920801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.678289 (E_RNA) where: Base-Base interactions energy: -372.779 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.094 local terms energy: -136.805130 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -566.666574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.666574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.857839 (E_RNA) where: Base-Base interactions energy: -411.173 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.043 local terms energy: -155.641890 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -50.863 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: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -560.677325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.677325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.839706 (E_RNA) where: Base-Base interactions energy: -401.341 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.001 local terms energy: -159.497954 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -48.629 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: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -565.345362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.345362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.408668 (E_RNA) where: Base-Base interactions energy: -404.687 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.003 local terms energy: -160.718121 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -556.733701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.733701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.236874 (E_RNA) where: Base-Base interactions energy: -408.609 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.004 local terms energy: -148.624471 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -546.605753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.605753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.894215 (E_RNA) where: Base-Base interactions energy: -399.773 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.218 local terms energy: -146.903853 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -537.839323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.839323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.289468 (E_RNA) where: Base-Base interactions energy: -391.097 where: short stacking energy: -156.685 Base-Backbone interact. energy: -0.007 local terms energy: -147.184881 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -45.587 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: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -530.833562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.833562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.136012 (E_RNA) where: Base-Base interactions energy: -397.345 where: short stacking energy: -157.489 Base-Backbone interact. energy: -0.006 local terms energy: -133.785159 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -503.700044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.700044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.308353 (E_RNA) where: Base-Base interactions energy: -366.706 where: short stacking energy: -142.852 Base-Backbone interact. energy: 0.036 local terms energy: -137.637908 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -502.616542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.616542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.884219 (E_RNA) where: Base-Base interactions energy: -367.928 where: short stacking energy: -145.464 Base-Backbone interact. energy: -0.037 local terms energy: -134.919575 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -43.573 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: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -489.611964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.611964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.865801 (E_RNA) where: Base-Base interactions energy: -354.371 where: short stacking energy: -134.993 Base-Backbone interact. energy: -0.129 local terms energy: -135.366236 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -40.087 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: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -580.635930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.635930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.703666 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.001 local terms energy: -164.258142 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.877 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: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -577.504041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.504041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.756837 (E_RNA) where: Base-Base interactions energy: -412.381 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.132 local terms energy: -165.243186 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -50.705 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: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -549.705669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.705669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.936037 (E_RNA) where: Base-Base interactions energy: -395.454 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.014 local terms energy: -154.674034 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -544.604749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.604749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.931791 (E_RNA) where: Base-Base interactions energy: -402.466 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.281 local terms energy: -142.184920 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -560.340414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.340414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.709958 (E_RNA) where: Base-Base interactions energy: -400.915 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.004 local terms energy: -159.790764 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -48.491 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: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -530.724432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.724432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.189744 (E_RNA) where: Base-Base interactions energy: -397.896 where: short stacking energy: -154.653 Base-Backbone interact. energy: -0.037 local terms energy: -133.257296 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -46.122 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: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -531.978077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.978077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.236926 (E_RNA) where: Base-Base interactions energy: -379.241 where: short stacking energy: -147.386 Base-Backbone interact. energy: -0.046 local terms energy: -153.012557 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -506.343619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.343619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.544281 (E_RNA) where: Base-Base interactions energy: -372.682 where: short stacking energy: -143.073 Base-Backbone interact. energy: -0.136 local terms energy: -134.295098 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -507.482091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.482091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.169341 (E_RNA) where: Base-Base interactions energy: -370.008 where: short stacking energy: -140.471 Base-Backbone interact. energy: -0.001 local terms energy: -138.160034 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -494.991987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.991987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.317471 (E_RNA) where: Base-Base interactions energy: -379.308 where: short stacking energy: -146.399 Base-Backbone interact. energy: -0.929 local terms energy: -115.080581 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -43.763 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: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -580.602591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.602591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958581 (E_RNA) where: Base-Base interactions energy: -412.998 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.008 local terms energy: -168.333642 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -567.865326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.865326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.425556 (E_RNA) where: Base-Base interactions energy: -410.602 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.041 local terms energy: -157.782664 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -547.945722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.945722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.221478 (E_RNA) where: Base-Base interactions energy: -397.225 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.010 local terms energy: -151.246179 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -558.990935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.990935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.580984 (E_RNA) where: Base-Base interactions energy: -398.223 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.000 local terms energy: -161.357782 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -47.542 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: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -538.024088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.024088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.261458 (E_RNA) where: Base-Base interactions energy: -397.397 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.075 local terms energy: -141.625499 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -540.807032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.807032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.959261 (E_RNA) where: Base-Base interactions energy: -388.533 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.063 local terms energy: -152.363072 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -531.664842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.664842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.311809 (E_RNA) where: Base-Base interactions energy: -377.516 where: short stacking energy: -146.727 Base-Backbone interact. energy: -0.001 local terms energy: -154.795349 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -45.248 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: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -508.199558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.199558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.035454 (E_RNA) where: Base-Base interactions energy: -374.621 where: short stacking energy: -143.196 Base-Backbone interact. energy: -0.004 local terms energy: -134.840664 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -498.367066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.367066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.011089 (E_RNA) where: Base-Base interactions energy: -365.057 where: short stacking energy: -140.613 Base-Backbone interact. energy: -0.005 local terms energy: -133.949503 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -488.835569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.835569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.825991 (E_RNA) where: Base-Base interactions energy: -356.055 where: short stacking energy: -138.725 Base-Backbone interact. energy: -0.246 local terms energy: -133.524317 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -42.598 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: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -581.306603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.306603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.512450 (E_RNA) where: Base-Base interactions energy: -415.917 where: short stacking energy: -169.332 Base-Backbone interact. energy: -0.004 local terms energy: -165.911245 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -568.002752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.002752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.303783 (E_RNA) where: Base-Base interactions energy: -409.142 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.039 local terms energy: -159.122898 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -51.716 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: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -569.552388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.552388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.720869 (E_RNA) where: Base-Base interactions energy: -415.921 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.001 local terms energy: -153.798524 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -556.529109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.529109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.885552 (E_RNA) where: Base-Base interactions energy: -408.022 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.026 local terms energy: -148.838112 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -50.350 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: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -543.998542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.998542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.503396 (E_RNA) where: Base-Base interactions energy: -395.163 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.051 local terms energy: -149.288658 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -545.552079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.552079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.913806 (E_RNA) where: Base-Base interactions energy: -397.402 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.022 local terms energy: -148.489145 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -45.289 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: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -522.946067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.946067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.536708 (E_RNA) where: Base-Base interactions energy: -385.535 where: short stacking energy: -143.197 Base-Backbone interact. energy: -0.015 local terms energy: -137.986910 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -528.321431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.321431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.901279 (E_RNA) where: Base-Base interactions energy: -380.458 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.449 local terms energy: -147.993837 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -44.788 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: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -514.440899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.440899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.915397 (E_RNA) where: Base-Base interactions energy: -376.629 where: short stacking energy: -138.835 Base-Backbone interact. energy: -0.225 local terms energy: -138.061226 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -41.058 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: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -497.194855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.194855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.982381 (E_RNA) where: Base-Base interactions energy: -363.329 where: short stacking energy: -133.428 Base-Backbone interact. energy: -0.083 local terms energy: -134.630548 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -572.314808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.314808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.739213 (E_RNA) where: Base-Base interactions energy: -410.280 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.290 local terms energy: -162.169434 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.657 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: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -570.652732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.652732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.136776 (E_RNA) where: Base-Base interactions energy: -404.405 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.401 local terms energy: -166.330394 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -49.359 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: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -556.872406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.872406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.087852 (E_RNA) where: Base-Base interactions energy: -395.296 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.260 local terms energy: -161.531893 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -45.340 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: 191 Temperature: 1.050000 Total energy: -550.110211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.110211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.489772 (E_RNA) where: Base-Base interactions energy: -402.993 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.005 local terms energy: -147.492251 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -48.457 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: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -551.095479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.095479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.634542 (E_RNA) where: Base-Base interactions energy: -390.236 where: short stacking energy: -151.243 Base-Backbone interact. energy: -0.006 local terms energy: -161.392773 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -544.904010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.904010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.103691 (E_RNA) where: Base-Base interactions energy: -387.640 where: short stacking energy: -153.293 Base-Backbone interact. energy: -0.008 local terms energy: -157.455660 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -526.884319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.884319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.011373 (E_RNA) where: Base-Base interactions energy: -374.505 where: short stacking energy: -151.115 Base-Backbone interact. energy: -0.001 local terms energy: -152.505652 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -47.389 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: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -520.454265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.454265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.804156 (E_RNA) where: Base-Base interactions energy: -378.651 where: short stacking energy: -138.087 Base-Backbone interact. energy: -0.547 local terms energy: -142.273677 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -499.751648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.751648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.948417 (E_RNA) where: Base-Base interactions energy: -366.746 where: short stacking energy: -140.409 Base-Backbone interact. energy: -0.006 local terms energy: -133.196572 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -41.921 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: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -491.577504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.577504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.876756 (E_RNA) where: Base-Base interactions energy: -377.410 where: short stacking energy: -145.170 Base-Backbone interact. energy: -0.169 local terms energy: -114.827374 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -576.798721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.798721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.089180 (E_RNA) where: Base-Base interactions energy: -408.629 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.002 local terms energy: -168.457587 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -48.593 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: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -560.797872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.797872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.418603 (E_RNA) where: Base-Base interactions energy: -411.827 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.026 local terms energy: -149.566189 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -557.334015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.334015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.465933 (E_RNA) where: Base-Base interactions energy: -405.695 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.001 local terms energy: -151.770042 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -46.712 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: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -551.923785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.923785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.043750 (E_RNA) where: Base-Base interactions energy: -390.297 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.013 local terms energy: -161.733780 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -539.952168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.952168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.080633 (E_RNA) where: Base-Base interactions energy: -393.035 where: short stacking energy: -153.566 Base-Backbone interact. energy: -0.052 local terms energy: -146.993823 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -540.804010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.804010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.517187 (E_RNA) where: Base-Base interactions energy: -390.984 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.013 local terms energy: -150.520540 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -51.148 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: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -525.577837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.577837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.316378 (E_RNA) where: Base-Base interactions energy: -390.226 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.023 local terms energy: -136.190877 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.739 (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: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -516.384370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.384370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.383854 (E_RNA) where: Base-Base interactions energy: -374.854 where: short stacking energy: -145.511 Base-Backbone interact. energy: -0.314 local terms energy: -142.216568 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -508.272186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.272186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.047883 (E_RNA) where: Base-Base interactions energy: -381.776 where: short stacking energy: -146.302 Base-Backbone interact. energy: -0.065 local terms energy: -127.206535 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -42.962 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: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -496.281937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.281937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.579532 (E_RNA) where: Base-Base interactions energy: -361.758 where: short stacking energy: -130.895 Base-Backbone interact. energy: -0.069 local terms energy: -134.752849 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -42.164 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: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -575.079651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.079651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.151357 (E_RNA) where: Base-Base interactions energy: -410.893 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.122 local terms energy: -164.136843 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -48.596 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: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -568.693368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.693368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.120087 (E_RNA) where: Base-Base interactions energy: -411.754 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.316 local terms energy: -157.050053 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -48.649 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: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -566.924902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.924902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.543929 (E_RNA) where: Base-Base interactions energy: -408.190 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.002 local terms energy: -159.351880 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -545.107079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.107079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.431809 (E_RNA) where: Base-Base interactions energy: -395.218 where: short stacking energy: -153.151 Base-Backbone interact. energy: -0.087 local terms energy: -150.127622 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -45.044 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: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -545.981833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.981833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.137874 (E_RNA) where: Base-Base interactions energy: -396.795 where: short stacking energy: -159.918 Base-Backbone interact. energy: 0.395 local terms energy: -149.737728 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.382 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: 193 Temperature: 1.150000 Total energy: -542.692001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.692001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.851266 (E_RNA) where: Base-Base interactions energy: -382.637 where: short stacking energy: -147.052 Base-Backbone interact. energy: -0.003 local terms energy: -160.210896 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -530.291171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.291171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.639343 (E_RNA) where: Base-Base interactions energy: -385.430 where: short stacking energy: -147.305 Base-Backbone interact. energy: -0.018 local terms energy: -145.190908 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -516.516880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.516880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.805274 (E_RNA) where: Base-Base interactions energy: -371.581 where: short stacking energy: -143.433 Base-Backbone interact. energy: -0.242 local terms energy: -144.982341 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -515.587550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.587550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.880741 (E_RNA) where: Base-Base interactions energy: -383.935 where: short stacking energy: -146.965 Base-Backbone interact. energy: -0.002 local terms energy: -131.942782 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -46.510 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: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -495.293017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.293017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.709903 (E_RNA) where: Base-Base interactions energy: -360.974 where: short stacking energy: -135.246 Base-Backbone interact. energy: -0.022 local terms energy: -134.713480 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -40.943 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: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -577.087825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.087825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.374527 (E_RNA) where: Base-Base interactions energy: -413.493 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.280 local terms energy: -163.601095 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -568.163695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.163695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.322800 (E_RNA) where: Base-Base interactions energy: -397.495 where: short stacking energy: -161.034 Base-Backbone interact. energy: -0.004 local terms energy: -170.823688 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -564.459203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.459203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.624128 (E_RNA) where: Base-Base interactions energy: -408.323 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.042 local terms energy: -156.553538 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -559.178781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.178781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.563849 (E_RNA) where: Base-Base interactions energy: -396.984 where: short stacking energy: -156.887 Base-Backbone interact. energy: -0.242 local terms energy: -162.763331 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -545.089217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.089217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.371970 (E_RNA) where: Base-Base interactions energy: -390.470 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.053 local terms energy: -154.848789 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -524.564705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.564705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.795746 (E_RNA) where: Base-Base interactions energy: -384.862 where: short stacking energy: -149.504 Base-Backbone interact. energy: -0.004 local terms energy: -140.270221 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -524.151562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.151562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.259480 (E_RNA) where: Base-Base interactions energy: -379.819 where: short stacking energy: -147.014 Base-Backbone interact. energy: -0.034 local terms energy: -144.406701 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -44.197 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: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -519.672161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.672161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.167535 (E_RNA) where: Base-Base interactions energy: -370.811 where: short stacking energy: -148.908 Base-Backbone interact. energy: -0.460 local terms energy: -148.895929 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -49.537 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: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -493.000747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.000747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.537946 (E_RNA) where: Base-Base interactions energy: -372.392 where: short stacking energy: -149.481 Base-Backbone interact. energy: -0.631 local terms energy: -120.515057 where: bonds (distance) C4'-P energy: -9.595 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -505.222663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.222663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.199121 (E_RNA) where: Base-Base interactions energy: -363.922 where: short stacking energy: -137.371 Base-Backbone interact. energy: 0.778 local terms energy: -143.055426 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -580.629069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.629069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.831064 (E_RNA) where: Base-Base interactions energy: -416.410 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.037 local terms energy: -164.383435 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -49.343 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: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -563.180951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.180951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.619491 (E_RNA) where: Base-Base interactions energy: -408.938 where: short stacking energy: -165.707 Base-Backbone interact. energy: -0.001 local terms energy: -154.679819 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -550.882876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.882876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.141137 (E_RNA) where: Base-Base interactions energy: -397.586 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.767 local terms energy: -152.787781 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -551.351974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.351974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.468025 (E_RNA) where: Base-Base interactions energy: -393.387 where: short stacking energy: -160.450 Base-Backbone interact. energy: -0.001 local terms energy: -158.080182 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -48.435 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: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -546.433407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.433407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.158416 (E_RNA) where: Base-Base interactions energy: -392.519 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.001 local terms energy: -155.224415 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -45.477 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -520.405616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.405616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.579850 (E_RNA) where: Base-Base interactions energy: -381.366 where: short stacking energy: -143.844 Base-Backbone interact. energy: -0.059 local terms energy: -139.155380 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -522.361753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.361753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.663467 (E_RNA) where: Base-Base interactions energy: -367.155 where: short stacking energy: -142.667 Base-Backbone interact. energy: -0.002 local terms energy: -155.507048 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -515.870752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.870752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.255871 (E_RNA) where: Base-Base interactions energy: -377.906 where: short stacking energy: -146.332 Base-Backbone interact. energy: -0.281 local terms energy: -138.068760 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -45.084 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: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -511.845014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.845014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.617995 (E_RNA) where: Base-Base interactions energy: -369.035 where: short stacking energy: -142.341 Base-Backbone interact. energy: 0.241 local terms energy: -143.824660 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -43.650 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: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -490.681994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.681994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.255015 (E_RNA) where: Base-Base interactions energy: -352.523 where: short stacking energy: -131.568 Base-Backbone interact. energy: -0.094 local terms energy: -139.638219 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -579.023001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.023001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.193890 (E_RNA) where: Base-Base interactions energy: -410.897 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.009 local terms energy: -168.288646 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -563.987306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.987306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.479344 (E_RNA) where: Base-Base interactions energy: -402.058 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.002 local terms energy: -162.418830 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -552.462501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.462501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.972324 (E_RNA) where: Base-Base interactions energy: -385.773 where: short stacking energy: -156.746 Base-Backbone interact. energy: -0.311 local terms energy: -166.888348 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -557.884411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.884411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.097200 (E_RNA) where: Base-Base interactions energy: -408.492 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.002 local terms energy: -149.602803 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -529.171012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.171012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.347720 (E_RNA) where: Base-Base interactions energy: -392.097 where: short stacking energy: -150.908 Base-Backbone interact. energy: -0.006 local terms energy: -137.245548 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -536.284876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.284876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.733188 (E_RNA) where: Base-Base interactions energy: -389.499 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.000 local terms energy: -150.018772 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.785 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -520.265317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.265317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.671185 (E_RNA) where: Base-Base interactions energy: -376.671 where: short stacking energy: -145.579 Base-Backbone interact. energy: -0.024 local terms energy: -143.975881 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -44.182 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -510.501942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.501942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.106298 (E_RNA) where: Base-Base interactions energy: -379.254 where: short stacking energy: -150.001 Base-Backbone interact. energy: -0.050 local terms energy: -131.801422 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -47.903 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: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -518.591485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.591485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.852592 (E_RNA) where: Base-Base interactions energy: -379.049 where: short stacking energy: -140.299 Base-Backbone interact. energy: -0.190 local terms energy: -139.614041 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -47.816 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: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -489.522075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.522075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.052795 (E_RNA) where: Base-Base interactions energy: -355.298 where: short stacking energy: -136.571 Base-Backbone interact. energy: -0.001 local terms energy: -134.753087 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -566.692559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.692559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.769949 (E_RNA) where: Base-Base interactions energy: -408.969 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.003 local terms energy: -157.798068 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -562.317201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.317201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.335058 (E_RNA) where: Base-Base interactions energy: -403.404 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.002 local terms energy: -159.774846 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -52.984 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -562.377415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.377415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.245357 (E_RNA) where: Base-Base interactions energy: -407.414 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.004 local terms energy: -155.827718 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -550.291469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.291469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.530444 (E_RNA) where: Base-Base interactions energy: -401.419 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.161 local terms energy: -149.510667 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -532.053637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.053637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.302279 (E_RNA) where: Base-Base interactions energy: -391.386 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.197 local terms energy: -140.719622 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -543.866289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.866289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.017102 (E_RNA) where: Base-Base interactions energy: -395.281 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.001 local terms energy: -148.734493 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -520.688990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.688990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.967173 (E_RNA) where: Base-Base interactions energy: -381.263 where: short stacking energy: -150.650 Base-Backbone interact. energy: 1.309 local terms energy: -143.157155 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -511.200179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.200179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.585351 (E_RNA) where: Base-Base interactions energy: -366.772 where: short stacking energy: -143.965 Base-Backbone interact. energy: -0.108 local terms energy: -144.705637 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -41.473 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: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -509.461160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.461160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.153682 (E_RNA) where: Base-Base interactions energy: -364.459 where: short stacking energy: -137.884 Base-Backbone interact. energy: -0.137 local terms energy: -145.558236 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -505.542411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.542411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.974201 (E_RNA) where: Base-Base interactions energy: -373.567 where: short stacking energy: -148.385 Base-Backbone interact. energy: -0.001 local terms energy: -132.406170 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -581.116279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.116279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.414978 (E_RNA) where: Base-Base interactions energy: -416.163 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.001 local terms energy: -165.250839 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -569.618172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.618172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.867065 (E_RNA) where: Base-Base interactions energy: -413.747 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.123 local terms energy: -155.996885 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -48.289 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: 198 Temperature: 1.000000 Total energy: -568.344862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.344862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.621388 (E_RNA) where: Base-Base interactions energy: -411.297 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.001 local terms energy: -160.996845 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.673 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -553.089418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.089418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.774361 (E_RNA) where: Base-Base interactions energy: -397.366 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.034 local terms energy: -158.505885 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -543.327934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.327934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.715818 (E_RNA) where: Base-Base interactions energy: -400.242 where: short stacking energy: -156.162 Base-Backbone interact. energy: -0.041 local terms energy: -143.433177 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -527.518539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.518539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.857280 (E_RNA) where: Base-Base interactions energy: -389.847 where: short stacking energy: -155.381 Base-Backbone interact. energy: 0.209 local terms energy: -138.219516 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -544.538671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.538671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.925580 (E_RNA) where: Base-Base interactions energy: -394.551 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.009 local terms energy: -150.365219 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -45.499 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: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -515.942815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.942815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.233726 (E_RNA) where: Base-Base interactions energy: -374.644 where: short stacking energy: -138.081 Base-Backbone interact. energy: -0.006 local terms energy: -141.753512 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -505.716151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.716151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.048515 (E_RNA) where: Base-Base interactions energy: -381.374 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.178 local terms energy: -124.496103 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -492.498533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.498533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.354389 (E_RNA) where: Base-Base interactions energy: -357.577 where: short stacking energy: -125.155 Base-Backbone interact. energy: -0.104 local terms energy: -135.673337 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -571.765205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.765205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.011432 (E_RNA) where: Base-Base interactions energy: -410.229 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.043 local terms energy: -161.815641 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -564.124319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.124319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.329113 (E_RNA) where: Base-Base interactions energy: -407.396 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.123 local terms energy: -156.810233 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -48.742 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: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -566.523533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.523533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.008442 (E_RNA) where: Base-Base interactions energy: -404.651 where: short stacking energy: -161.856 Base-Backbone interact. energy: -0.001 local terms energy: -162.356586 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -51.026 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: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -552.121661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.121661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.568250 (E_RNA) where: Base-Base interactions energy: -398.112 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.057 local terms energy: -155.303740 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -538.818319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.818319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.240280 (E_RNA) where: Base-Base interactions energy: -393.485 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.125 local terms energy: -145.630293 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -533.313249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.313249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.408560 (E_RNA) where: Base-Base interactions energy: -387.123 where: short stacking energy: -148.881 Base-Backbone interact. energy: -0.010 local terms energy: -146.797444 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -525.326733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.326733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.701326 (E_RNA) where: Base-Base interactions energy: -383.338 where: short stacking energy: -150.261 Base-Backbone interact. energy: -0.018 local terms energy: -142.344911 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -519.153903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.153903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.077984 (E_RNA) where: Base-Base interactions energy: -373.155 where: short stacking energy: -145.366 Base-Backbone interact. energy: -0.590 local terms energy: -146.402605 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -491.570053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.570053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.546274 (E_RNA) where: Base-Base interactions energy: -356.631 where: short stacking energy: -140.958 Base-Backbone interact. energy: -0.500 local terms energy: -135.415805 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 0.976 (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: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -499.934567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.934567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.026005 (E_RNA) where: Base-Base interactions energy: -379.814 where: short stacking energy: -147.403 Base-Backbone interact. energy: -0.169 local terms energy: -121.043286 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -570.358859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.358859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.844816 (E_RNA) where: Base-Base interactions energy: -411.656 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.294 local terms energy: -158.894777 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -52.486 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: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -566.731183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.731183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.986055 (E_RNA) where: Base-Base interactions energy: -403.113 where: short stacking energy: -159.192 Base-Backbone interact. energy: -0.583 local terms energy: -163.415099 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -566.055231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.055231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.259615 (E_RNA) where: Base-Base interactions energy: -401.262 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.008 local terms energy: -164.989679 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -50.932 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: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -559.050886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.050886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.327422 (E_RNA) where: Base-Base interactions energy: -398.996 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.863 local terms energy: -159.468047 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -50.608 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: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -546.893344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.893344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.064180 (E_RNA) where: Base-Base interactions energy: -397.249 where: short stacking energy: -153.083 Base-Backbone interact. energy: 0.527 local terms energy: -150.342033 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -529.886541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.886541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.255239 (E_RNA) where: Base-Base interactions energy: -390.447 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.017 local terms energy: -140.674304 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -521.571323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.571323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.219473 (E_RNA) where: Base-Base interactions energy: -397.201 where: short stacking energy: -156.693 Base-Backbone interact. energy: -0.045 local terms energy: -124.974045 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -512.790451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.790451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.158414 (E_RNA) where: Base-Base interactions energy: -372.763 where: short stacking energy: -142.183 Base-Backbone interact. energy: -0.115 local terms energy: -140.281309 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -43.029 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: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -503.770793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.770793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.330708 (E_RNA) where: Base-Base interactions energy: -379.963 where: short stacking energy: -148.433 Base-Backbone interact. energy: -0.350 local terms energy: -124.018514 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -487.708894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.708894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.382018 (E_RNA) where: Base-Base interactions energy: -361.936 where: short stacking energy: -130.028 Base-Backbone interact. energy: -0.037 local terms energy: -126.408124 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 0.673 (S_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: 201 Temperature: 0.900000 Total energy: -573.091606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.091606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.094709 (E_RNA) where: Base-Base interactions energy: -409.290 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.025 local terms energy: -163.779717 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -49.643 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: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -562.568787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.568787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.836683 (E_RNA) where: Base-Base interactions energy: -409.522 where: short stacking energy: -161.954 Base-Backbone interact. energy: -0.008 local terms energy: -154.588567 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -26.836 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: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -562.402013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.402013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.744678 (E_RNA) where: Base-Base interactions energy: -397.953 where: short stacking energy: -154.637 Base-Backbone interact. energy: -0.279 local terms energy: -165.102679 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -549.043394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.043394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.149134 (E_RNA) where: Base-Base interactions energy: -391.184 where: short stacking energy: -155.281 Base-Backbone interact. energy: -0.006 local terms energy: -157.959141 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -48.804 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: 201 Temperature: 1.100000 Total energy: -557.463129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.463129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.921318 (E_RNA) where: Base-Base interactions energy: -403.115 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.786 local terms energy: -154.019818 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.250 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: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -530.473760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.473760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.839589 (E_RNA) where: Base-Base interactions energy: -387.530 where: short stacking energy: -156.483 Base-Backbone interact. energy: -0.178 local terms energy: -143.132129 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -515.134217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.134217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.864346 (E_RNA) where: Base-Base interactions energy: -380.969 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.120 local terms energy: -134.775145 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -516.118048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.118048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.543888 (E_RNA) where: Base-Base interactions energy: -383.740 where: short stacking energy: -143.949 Base-Backbone interact. energy: -0.045 local terms energy: -132.758137 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -497.985645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.985645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.068522 (E_RNA) where: Base-Base interactions energy: -374.173 where: short stacking energy: -135.906 Base-Backbone interact. energy: -0.052 local terms energy: -123.843928 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -43.068 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: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -491.115086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.115086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.857247 (E_RNA) where: Base-Base interactions energy: -356.232 where: short stacking energy: -139.825 Base-Backbone interact. energy: -0.287 local terms energy: -137.934101 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.596 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -574.790573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.790573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.090683 (E_RNA) where: Base-Base interactions energy: -405.520 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.005 local terms energy: -169.566135 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -53.207 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: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -571.760335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.760335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.004254 (E_RNA) where: Base-Base interactions energy: -411.826 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.002 local terms energy: -160.175964 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -50.077 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: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -545.629046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.629046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.980397 (E_RNA) where: Base-Base interactions energy: -396.537 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.003 local terms energy: -149.440455 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -544.652378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.652378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.106087 (E_RNA) where: Base-Base interactions energy: -385.367 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.004 local terms energy: -159.818852 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -541.116830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.116830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.392873 (E_RNA) where: Base-Base interactions energy: -393.440 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.052 local terms energy: -147.901273 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -48.161 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: 202 Temperature: 1.150000 Total energy: -521.958170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.958170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.294627 (E_RNA) where: Base-Base interactions energy: -381.910 where: short stacking energy: -147.415 Base-Backbone interact. energy: 0.452 local terms energy: -140.836872 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -43.372 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: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -539.621868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.621868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.912412 (E_RNA) where: Base-Base interactions energy: -392.359 where: short stacking energy: -154.350 Base-Backbone interact. energy: -0.108 local terms energy: -147.446188 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -50.766 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: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -509.509864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.509864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.024001 (E_RNA) where: Base-Base interactions energy: -372.788 where: short stacking energy: -139.313 Base-Backbone interact. energy: -0.345 local terms energy: -136.891218 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -515.574088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.574088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.757729 (E_RNA) where: Base-Base interactions energy: -390.598 where: short stacking energy: -147.867 Base-Backbone interact. energy: -0.118 local terms energy: -126.331845 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -512.315605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.315605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.740182 (E_RNA) where: Base-Base interactions energy: -366.761 where: short stacking energy: -135.840 Base-Backbone interact. energy: -0.124 local terms energy: -145.855203 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -42.312 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: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -567.304189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.304189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.544260 (E_RNA) where: Base-Base interactions energy: -405.969 where: short stacking energy: -158.051 Base-Backbone interact. energy: -0.008 local terms energy: -161.566865 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -567.405952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.405952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.883820 (E_RNA) where: Base-Base interactions energy: -405.771 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.007 local terms energy: -162.105489 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -49.206 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: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -545.957552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.957552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.277413 (E_RNA) where: Base-Base interactions energy: -397.425 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.130 local terms energy: -148.722721 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -47.400 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: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -554.653817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.653817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.095279 (E_RNA) where: Base-Base interactions energy: -399.236 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.012 local terms energy: -155.847837 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -48.307 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: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -542.824184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.824184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.029780 (E_RNA) where: Base-Base interactions energy: -395.189 where: short stacking energy: -162.319 Base-Backbone interact. energy: -0.004 local terms energy: -147.836280 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -48.955 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: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -536.499295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.499295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.708495 (E_RNA) where: Base-Base interactions energy: -393.100 where: short stacking energy: -156.977 Base-Backbone interact. energy: -0.003 local terms energy: -143.606081 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -45.026 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: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -531.753079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.753079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.078386 (E_RNA) where: Base-Base interactions energy: -384.995 where: short stacking energy: -149.437 Base-Backbone interact. energy: -0.098 local terms energy: -146.984524 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -45.110 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: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -521.394254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.394254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.753550 (E_RNA) where: Base-Base interactions energy: -380.811 where: short stacking energy: -152.552 Base-Backbone interact. energy: -0.014 local terms energy: -140.928186 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -491.420754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.420754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.977136 (E_RNA) where: Base-Base interactions energy: -364.586 where: short stacking energy: -145.351 Base-Backbone interact. energy: -0.119 local terms energy: -128.194760 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -493.472392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.472392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.049676 (E_RNA) where: Base-Base interactions energy: -365.834 where: short stacking energy: -138.992 Base-Backbone interact. energy: -0.003 local terms energy: -128.212940 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -44.955 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: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -574.212872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.212872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.460350 (E_RNA) where: Base-Base interactions energy: -406.020 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.166 local terms energy: -168.274082 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -49.284 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: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -560.062209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.062209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.866502 (E_RNA) where: Base-Base interactions energy: -405.323 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.047 local terms energy: -155.496571 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -555.147228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.147228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.414258 (E_RNA) where: Base-Base interactions energy: -397.580 where: short stacking energy: -164.350 Base-Backbone interact. energy: -0.001 local terms energy: -157.833171 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -47.556 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: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -532.555702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.555702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.871678 (E_RNA) where: Base-Base interactions energy: -384.394 where: short stacking energy: -151.150 Base-Backbone interact. energy: 0.457 local terms energy: -148.934532 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -41.683 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: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -541.387776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.387776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.033006 (E_RNA) where: Base-Base interactions energy: -384.548 where: short stacking energy: -148.669 Base-Backbone interact. energy: 0.142 local terms energy: -157.626252 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -46.894 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: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -545.206382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.206382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.346475 (E_RNA) where: Base-Base interactions energy: -397.073 where: short stacking energy: -151.179 Base-Backbone interact. energy: -0.155 local terms energy: -148.119174 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -46.118 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: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -523.149912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.149912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.535219 (E_RNA) where: Base-Base interactions energy: -382.335 where: short stacking energy: -151.663 Base-Backbone interact. energy: -0.045 local terms energy: -141.155434 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -43.399 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: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -507.195962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.195962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.405657 (E_RNA) where: Base-Base interactions energy: -380.267 where: short stacking energy: -143.480 Base-Backbone interact. energy: -0.160 local terms energy: -127.580926 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -525.735156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.735156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.995845 (E_RNA) where: Base-Base interactions energy: -387.742 where: short stacking energy: -151.225 Base-Backbone interact. energy: -0.013 local terms energy: -138.240749 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -42.533 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: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -497.706888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.706888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.032642 (E_RNA) where: Base-Base interactions energy: -371.384 where: short stacking energy: -139.923 Base-Backbone interact. energy: -0.243 local terms energy: -127.246947 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -581.906763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.906763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.979869 (E_RNA) where: Base-Base interactions energy: -415.822 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.002 local terms energy: -166.156011 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -47.993 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: 205 Temperature: 0.950000 Total energy: -574.657565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.657565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.987490 (E_RNA) where: Base-Base interactions energy: -410.315 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.000 local terms energy: -165.778805 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -551.872523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.872523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.907770 (E_RNA) where: Base-Base interactions energy: -399.395 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.041 local terms energy: -153.469206 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -555.389210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.389210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.884516 (E_RNA) where: Base-Base interactions energy: -392.810 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.026 local terms energy: -163.048285 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -51.189 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: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -522.534903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.534903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.680365 (E_RNA) where: Base-Base interactions energy: -378.979 where: short stacking energy: -146.969 Base-Backbone interact. energy: -0.007 local terms energy: -143.694527 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -43.058 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: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -538.230431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.230431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.492992 (E_RNA) where: Base-Base interactions energy: -385.050 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.008 local terms energy: -153.684024 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -524.516280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.516280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.730489 (E_RNA) where: Base-Base interactions energy: -382.418 where: short stacking energy: -141.998 Base-Backbone interact. energy: -0.003 local terms energy: -142.309157 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -521.197291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.197291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.990609 (E_RNA) where: Base-Base interactions energy: -377.002 where: short stacking energy: -152.474 Base-Backbone interact. energy: -0.110 local terms energy: -144.878497 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -511.666963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.666963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.503645 (E_RNA) where: Base-Base interactions energy: -366.796 where: short stacking energy: -142.995 Base-Backbone interact. energy: -0.137 local terms energy: -145.570645 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -514.792477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.792477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.033893 (E_RNA) where: Base-Base interactions energy: -379.620 where: short stacking energy: -149.914 Base-Backbone interact. energy: -0.038 local terms energy: -135.376147 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -46.625 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: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -568.200173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.200173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.623060 (E_RNA) where: Base-Base interactions energy: -409.036 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.127 local terms energy: -159.460148 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -49.514 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: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -571.672885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.672885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.757238 (E_RNA) where: Base-Base interactions energy: -412.412 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.075 local terms energy: -159.269376 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -48.999 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: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -555.437968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.437968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.972108 (E_RNA) where: Base-Base interactions energy: -404.572 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.004 local terms energy: -151.395417 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -51.327 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: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -549.959913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.959913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.411945 (E_RNA) where: Base-Base interactions energy: -391.396 where: short stacking energy: -151.021 Base-Backbone interact. energy: 0.079 local terms energy: -159.094837 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -47.340 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: 206 Temperature: 1.100000 Total energy: -551.621206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.621206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.821538 (E_RNA) where: Base-Base interactions energy: -396.905 where: short stacking energy: -157.007 Base-Backbone interact. energy: -0.151 local terms energy: -155.765672 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -536.383089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.383089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.760755 (E_RNA) where: Base-Base interactions energy: -399.201 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.015 local terms energy: -137.544895 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -44.652 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: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -508.386424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.386424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.690493 (E_RNA) where: Base-Base interactions energy: -369.545 where: short stacking energy: -143.529 Base-Backbone interact. energy: -0.034 local terms energy: -139.110792 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -519.916307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.916307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.642312 (E_RNA) where: Base-Base interactions energy: -382.206 where: short stacking energy: -153.501 Base-Backbone interact. energy: -0.489 local terms energy: -139.136660 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -499.032032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.032032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.991473 (E_RNA) where: Base-Base interactions energy: -363.589 where: short stacking energy: -133.821 Base-Backbone interact. energy: -0.581 local terms energy: -135.821496 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -511.566413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.566413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.097274 (E_RNA) where: Base-Base interactions energy: -374.787 where: short stacking energy: -146.523 Base-Backbone interact. energy: -0.003 local terms energy: -137.307460 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -580.521613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.521613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.816405 (E_RNA) where: Base-Base interactions energy: -416.874 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.181 local terms energy: -163.761332 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -50.453 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: 207 Temperature: 0.950000 Total energy: -550.056524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.056524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.432957 (E_RNA) where: Base-Base interactions energy: -391.605 where: short stacking energy: -154.954 Base-Backbone interact. energy: -0.033 local terms energy: -158.942221 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -558.670509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.670509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.767101 (E_RNA) where: Base-Base interactions energy: -398.365 where: short stacking energy: -154.819 Base-Backbone interact. energy: -0.001 local terms energy: -160.401566 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -48.110 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: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -546.949192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.949192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.430753 (E_RNA) where: Base-Base interactions energy: -392.685 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.009 local terms energy: -154.736372 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -540.592895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.592895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.775987 (E_RNA) where: Base-Base interactions energy: -394.778 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.130 local terms energy: -145.868443 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -548.435389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.435389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.672688 (E_RNA) where: Base-Base interactions energy: -396.135 where: short stacking energy: -155.321 Base-Backbone interact. energy: -0.109 local terms energy: -152.428101 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -523.227103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.227103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.450178 (E_RNA) where: Base-Base interactions energy: -387.432 where: short stacking energy: -146.855 Base-Backbone interact. energy: -0.000 local terms energy: -136.017497 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -510.829396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.829396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.174908 (E_RNA) where: Base-Base interactions energy: -374.922 where: short stacking energy: -147.288 Base-Backbone interact. energy: -0.094 local terms energy: -138.613411 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.454 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -521.279449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.279449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.681787 (E_RNA) where: Base-Base interactions energy: -385.033 where: short stacking energy: -151.821 Base-Backbone interact. energy: -0.036 local terms energy: -136.612989 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -497.044261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.044261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.449771 (E_RNA) where: Base-Base interactions energy: -372.223 where: short stacking energy: -140.398 Base-Backbone interact. energy: -0.178 local terms energy: -125.048635 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -44.491 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: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -585.442467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.442467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.714270 (E_RNA) where: Base-Base interactions energy: -416.005 where: short stacking energy: -170.877 Base-Backbone interact. energy: -0.001 local terms energy: -169.708638 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -48.854 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: 208 Temperature: 0.950000 Total energy: -556.611930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.611930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.785310 (E_RNA) where: Base-Base interactions energy: -400.813 where: short stacking energy: -154.498 Base-Backbone interact. energy: -0.001 local terms energy: -156.970923 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -543.794513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.794513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.063099 (E_RNA) where: Base-Base interactions energy: -390.167 where: short stacking energy: -147.745 Base-Backbone interact. energy: -0.281 local terms energy: -153.615694 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -46.909 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: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -548.110525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.110525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.768331 (E_RNA) where: Base-Base interactions energy: -395.033 where: short stacking energy: -155.462 Base-Backbone interact. energy: -0.021 local terms energy: -153.714105 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -531.506397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.506397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.684888 (E_RNA) where: Base-Base interactions energy: -386.224 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.110 local terms energy: -145.350345 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -42.257 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: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -530.114329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.114329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.486086 (E_RNA) where: Base-Base interactions energy: -380.806 where: short stacking energy: -144.052 Base-Backbone interact. energy: -0.016 local terms energy: -149.664070 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -510.924702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.924702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.172106 (E_RNA) where: Base-Base interactions energy: -369.729 where: short stacking energy: -140.320 Base-Backbone interact. energy: -0.011 local terms energy: -141.432121 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -515.463388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.463388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.582817 (E_RNA) where: Base-Base interactions energy: -382.221 where: short stacking energy: -146.041 Base-Backbone interact. energy: -0.324 local terms energy: -134.367996 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -503.235670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.235670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.411876 (E_RNA) where: Base-Base interactions energy: -367.706 where: short stacking energy: -142.985 Base-Backbone interact. energy: -0.099 local terms energy: -135.910286 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -493.691819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.691819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.533691 (E_RNA) where: Base-Base interactions energy: -355.737 where: short stacking energy: -133.897 Base-Backbone interact. energy: -0.119 local terms energy: -138.677818 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.842 (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: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -567.416980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.416980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.517423 (E_RNA) where: Base-Base interactions energy: -410.925 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.307 local terms energy: -157.565891 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -562.707475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.707475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.710136 (E_RNA) where: Base-Base interactions energy: -402.652 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.005 local terms energy: -160.052534 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -45.508 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: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -554.374520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.374520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.902047 (E_RNA) where: Base-Base interactions energy: -395.611 where: short stacking energy: -150.909 Base-Backbone interact. energy: -0.001 local terms energy: -161.681923 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -544.784017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.784017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.332080 (E_RNA) where: Base-Base interactions energy: -396.462 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.001 local terms energy: -148.869090 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -45.146 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: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -539.647622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.647622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.825080 (E_RNA) where: Base-Base interactions energy: -396.132 where: short stacking energy: -158.512 Base-Backbone interact. energy: -0.007 local terms energy: -143.685765 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -543.311627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.311627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.394983 (E_RNA) where: Base-Base interactions energy: -407.374 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.038 local terms energy: -135.982985 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -515.988021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.988021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.448121 (E_RNA) where: Base-Base interactions energy: -390.376 where: short stacking energy: -152.534 Base-Backbone interact. energy: -0.058 local terms energy: -128.298028 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -506.497549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.497549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.928313 (E_RNA) where: Base-Base interactions energy: -381.337 where: short stacking energy: -150.873 Base-Backbone interact. energy: -0.002 local terms energy: -126.236070 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -6.616 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -498.069701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.069701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.161095 (E_RNA) where: Base-Base interactions energy: -366.707 where: short stacking energy: -142.129 Base-Backbone interact. energy: 0.426 local terms energy: -132.879721 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -494.722359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.722359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.206884 (E_RNA) where: Base-Base interactions energy: -363.210 where: short stacking energy: -134.532 Base-Backbone interact. energy: -0.101 local terms energy: -131.895663 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -43.964 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: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -568.840922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.840922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.060706 (E_RNA) where: Base-Base interactions energy: -409.750 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.453 local terms energy: -158.857464 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -565.557730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.557730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.664661 (E_RNA) where: Base-Base interactions energy: -412.302 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.735 local terms energy: -152.821868 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -555.976293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.976293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.281817 (E_RNA) where: Base-Base interactions energy: -397.187 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.401 local terms energy: -158.694221 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -45.456 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: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -553.138921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.138921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.413936 (E_RNA) where: Base-Base interactions energy: -396.319 where: short stacking energy: -153.818 Base-Backbone interact. energy: -0.042 local terms energy: -157.052471 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -550.364975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.364975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.716867 (E_RNA) where: Base-Base interactions energy: -388.875 where: short stacking energy: -153.147 Base-Backbone interact. energy: -0.099 local terms energy: -161.742222 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -47.885 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: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -523.958108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.958108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.201603 (E_RNA) where: Base-Base interactions energy: -375.615 where: short stacking energy: -143.109 Base-Backbone interact. energy: -0.692 local terms energy: -147.894668 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -518.512700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.512700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.565601 (E_RNA) where: Base-Base interactions energy: -365.526 where: short stacking energy: -138.845 Base-Backbone interact. energy: -0.060 local terms energy: -154.356513 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -43.543 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -513.384932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.384932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.821165 (E_RNA) where: Base-Base interactions energy: -379.304 where: short stacking energy: -148.952 Base-Backbone interact. energy: -0.080 local terms energy: -135.807394 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -508.744024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.744024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.221441 (E_RNA) where: Base-Base interactions energy: -372.034 where: short stacking energy: -147.730 Base-Backbone interact. energy: -0.685 local terms energy: -136.501773 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -47.890 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: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -486.479459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.479459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.658360 (E_RNA) where: Base-Base interactions energy: -358.031 where: short stacking energy: -136.070 Base-Backbone interact. energy: -0.001 local terms energy: -128.626052 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -40.728 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: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -568.942042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.942042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.169819 (E_RNA) where: Base-Base interactions energy: -413.369 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.002 local terms energy: -157.929711 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -559.584965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.584965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.692921 (E_RNA) where: Base-Base interactions energy: -403.337 where: short stacking energy: -155.835 Base-Backbone interact. energy: -0.081 local terms energy: -156.275108 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -43.485 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: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -549.960835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.960835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.128944 (E_RNA) where: Base-Base interactions energy: -395.784 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.105 local terms energy: -154.783614 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -557.603698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.603698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.822800 (E_RNA) where: Base-Base interactions energy: -404.535 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.013 local terms energy: -153.274002 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -48.724 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: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -540.833647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.833647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.945737 (E_RNA) where: Base-Base interactions energy: -382.133 where: short stacking energy: -148.580 Base-Backbone interact. energy: -0.042 local terms energy: -160.356664 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -549.151066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.151066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.246145 (E_RNA) where: Base-Base interactions energy: -400.153 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.001 local terms energy: -151.152646 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -540.863800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.863800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.290580 (E_RNA) where: Base-Base interactions energy: -386.981 where: short stacking energy: -151.525 Base-Backbone interact. energy: -0.158 local terms energy: -154.151836 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -46.385 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: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -525.527594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.527594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.693547 (E_RNA) where: Base-Base interactions energy: -379.737 where: short stacking energy: -148.146 Base-Backbone interact. energy: -0.004 local terms energy: -145.952161 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -510.128827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.128827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.377279 (E_RNA) where: Base-Base interactions energy: -372.916 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.021 local terms energy: -141.649689 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -490.708746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.708746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.005340 (E_RNA) where: Base-Base interactions energy: -357.295 where: short stacking energy: -138.660 Base-Backbone interact. energy: -0.133 local terms energy: -133.577681 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -40.477 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: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -580.118941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.118941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.243787 (E_RNA) where: Base-Base interactions energy: -422.313 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.001 local terms energy: -157.930407 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -45.401 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: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -562.874964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.874964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.200164 (E_RNA) where: Base-Base interactions energy: -410.111 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.038 local terms energy: -153.575397 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -559.966821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.966821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.144452 (E_RNA) where: Base-Base interactions energy: -406.192 where: short stacking energy: -156.697 Base-Backbone interact. energy: -0.040 local terms energy: -153.912527 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -47.727 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: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -562.681035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.681035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.801310 (E_RNA) where: Base-Base interactions energy: -402.245 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.240 local terms energy: -161.185477 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -537.006797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.006797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.527864 (E_RNA) where: Base-Base interactions energy: -391.209 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.070 local terms energy: -147.620038 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -548.273917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.273917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.578900 (E_RNA) where: Base-Base interactions energy: -392.741 where: short stacking energy: -151.037 Base-Backbone interact. energy: -0.019 local terms energy: -155.818282 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -526.252280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.252280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.244752 (E_RNA) where: Base-Base interactions energy: -378.798 where: short stacking energy: -151.536 Base-Backbone interact. energy: -0.246 local terms energy: -148.200850 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -44.396 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -516.470581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.470581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.129975 (E_RNA) where: Base-Base interactions energy: -373.806 where: short stacking energy: -143.859 Base-Backbone interact. energy: -0.074 local terms energy: -143.250282 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -491.617583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.617583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.039446 (E_RNA) where: Base-Base interactions energy: -365.172 where: short stacking energy: -137.455 Base-Backbone interact. energy: -0.146 local terms energy: -126.721801 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -44.315 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: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -509.042298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.042298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.479295 (E_RNA) where: Base-Base interactions energy: -362.953 where: short stacking energy: -142.539 Base-Backbone interact. energy: 2.333 local terms energy: -148.860057 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -44.133 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: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -571.614853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.614853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.015608 (E_RNA) where: Base-Base interactions energy: -410.596 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.001 local terms energy: -161.418573 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -578.923044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.923044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.309345 (E_RNA) where: Base-Base interactions energy: -406.126 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.003 local terms energy: -173.180526 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -560.295379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.295379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.612216 (E_RNA) where: Base-Base interactions energy: -404.212 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.007 local terms energy: -156.885228 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -539.899134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.899134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.159636 (E_RNA) where: Base-Base interactions energy: -391.914 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.005 local terms energy: -148.241450 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -46.971 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: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -551.064851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.064851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.319554 (E_RNA) where: Base-Base interactions energy: -399.187 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.011 local terms energy: -152.120919 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -535.441668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.441668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.620416 (E_RNA) where: Base-Base interactions energy: -383.787 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.578 local terms energy: -151.255137 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -48.653 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: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -525.105571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.105571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.843674 (E_RNA) where: Base-Base interactions energy: -388.751 where: short stacking energy: -151.508 Base-Backbone interact. energy: -0.019 local terms energy: -137.073589 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -45.749 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: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -505.360167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.360167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.746255 (E_RNA) where: Base-Base interactions energy: -364.220 where: short stacking energy: -144.474 Base-Backbone interact. energy: -0.004 local terms energy: -141.522347 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -42.432 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: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -499.620791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.620791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.767896 (E_RNA) where: Base-Base interactions energy: -369.188 where: short stacking energy: -144.124 Base-Backbone interact. energy: -0.170 local terms energy: -130.410192 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -504.041873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.041873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.570088 (E_RNA) where: Base-Base interactions energy: -368.562 where: short stacking energy: -140.201 Base-Backbone interact. energy: -0.629 local terms energy: -135.379151 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -46.426 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: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -575.439494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.439494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.686504 (E_RNA) where: Base-Base interactions energy: -409.107 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.003 local terms energy: -166.576052 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -48.233 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: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -572.658563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.658563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.839217 (E_RNA) where: Base-Base interactions energy: -408.995 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.001 local terms energy: -163.843245 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -50.878 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: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -556.843287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.843287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.999793 (E_RNA) where: Base-Base interactions energy: -406.040 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.191 local terms energy: -151.465358 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -539.339787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.339787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.799884 (E_RNA) where: Base-Base interactions energy: -397.181 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.004 local terms energy: -143.029401 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -547.668522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.668522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.215011 (E_RNA) where: Base-Base interactions energy: -389.728 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.000 local terms energy: -158.620000 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -533.188266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.188266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.261253 (E_RNA) where: Base-Base interactions energy: -387.975 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.395 local terms energy: -144.891582 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -513.915986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.915986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.124172 (E_RNA) where: Base-Base interactions energy: -373.820 where: short stacking energy: -139.410 Base-Backbone interact. energy: -0.014 local terms energy: -140.290527 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -522.645633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.645633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.859760 (E_RNA) where: Base-Base interactions energy: -385.793 where: short stacking energy: -150.862 Base-Backbone interact. energy: -0.366 local terms energy: -136.701289 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -11.349 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -44.512 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: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -500.188019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.188019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.500357 (E_RNA) where: Base-Base interactions energy: -369.183 where: short stacking energy: -142.250 Base-Backbone interact. energy: 0.676 local terms energy: -132.879052 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -510.300937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.300937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.790729 (E_RNA) where: Base-Base interactions energy: -378.724 where: short stacking energy: -147.639 Base-Backbone interact. energy: -0.242 local terms energy: -131.825091 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -561.072879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.072879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.295990 (E_RNA) where: Base-Base interactions energy: -402.001 where: short stacking energy: -157.654 Base-Backbone interact. energy: -0.008 local terms energy: -159.286953 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -562.280309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.280309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.574653 (E_RNA) where: Base-Base interactions energy: -410.364 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.088 local terms energy: -152.122724 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -565.596941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.596941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.852202 (E_RNA) where: Base-Base interactions energy: -397.297 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.000 local terms energy: -168.672625 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -549.850584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.850584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.309446 (E_RNA) where: Base-Base interactions energy: -391.796 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.013 local terms energy: -159.888767 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -524.823769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.823769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.635614 (E_RNA) where: Base-Base interactions energy: -383.351 where: short stacking energy: -155.095 Base-Backbone interact. energy: 0.469 local terms energy: -142.753092 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -524.331024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.331024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.536145 (E_RNA) where: Base-Base interactions energy: -393.157 where: short stacking energy: -151.863 Base-Backbone interact. energy: -0.298 local terms energy: -131.081475 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -44.134 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: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -526.743532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.743532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.265003 (E_RNA) where: Base-Base interactions energy: -391.410 where: short stacking energy: -152.894 Base-Backbone interact. energy: -0.120 local terms energy: -135.735144 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -519.235619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.235619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.076976 (E_RNA) where: Base-Base interactions energy: -377.766 where: short stacking energy: -148.479 Base-Backbone interact. energy: -0.003 local terms energy: -142.308163 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -500.404798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.404798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.240708 (E_RNA) where: Base-Base interactions energy: -369.943 where: short stacking energy: -137.922 Base-Backbone interact. energy: -0.131 local terms energy: -131.792151 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -519.748590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.748590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.227925 (E_RNA) where: Base-Base interactions energy: -376.148 where: short stacking energy: -150.928 Base-Backbone interact. energy: -0.011 local terms energy: -144.601756 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -572.679375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.679375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.877321 (E_RNA) where: Base-Base interactions energy: -407.924 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.006 local terms energy: -164.947658 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -47.833 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: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -557.264848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.264848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.734775 (E_RNA) where: Base-Base interactions energy: -400.393 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.065 local terms energy: -157.277034 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -44.324 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: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -562.564786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.564786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.179660 (E_RNA) where: Base-Base interactions energy: -398.060 where: short stacking energy: -154.619 Base-Backbone interact. energy: -0.088 local terms energy: -165.191384 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -550.672044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.672044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.834807 (E_RNA) where: Base-Base interactions energy: -397.219 where: short stacking energy: -154.920 Base-Backbone interact. energy: -0.129 local terms energy: -153.639222 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -527.243656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.243656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.593618 (E_RNA) where: Base-Base interactions energy: -398.067 where: short stacking energy: -156.457 Base-Backbone interact. energy: -0.101 local terms energy: -129.424859 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -42.188 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: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -528.644185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.644185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.024679 (E_RNA) where: Base-Base interactions energy: -382.033 where: short stacking energy: -144.179 Base-Backbone interact. energy: -0.078 local terms energy: -147.914395 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -518.596930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.596930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.292455 (E_RNA) where: Base-Base interactions energy: -370.757 where: short stacking energy: -139.990 Base-Backbone interact. energy: -0.871 local terms energy: -149.366149 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -514.640147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.640147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.307753 (E_RNA) where: Base-Base interactions energy: -376.595 where: short stacking energy: -150.980 Base-Backbone interact. energy: -0.084 local terms energy: -138.628828 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -521.715828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.715828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.376401 (E_RNA) where: Base-Base interactions energy: -384.486 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.004 local terms energy: -138.467786 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -498.770220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.770220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.524255 (E_RNA) where: Base-Base interactions energy: -365.600 where: short stacking energy: -144.512 Base-Backbone interact. energy: -0.208 local terms energy: -135.757199 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -570.792341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.792341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.297436 (E_RNA) where: Base-Base interactions energy: -409.873 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.044 local terms energy: -161.386731 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -561.996605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.996605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.094828 (E_RNA) where: Base-Base interactions energy: -405.861 where: short stacking energy: -159.022 Base-Backbone interact. energy: -0.254 local terms energy: -155.979813 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -50.181 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: 217 Temperature: 1.000000 Total energy: -561.778699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.778699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.034968 (E_RNA) where: Base-Base interactions energy: -395.581 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.014 local terms energy: -166.440169 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -539.015424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.015424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.301247 (E_RNA) where: Base-Base interactions energy: -383.995 where: short stacking energy: -151.330 Base-Backbone interact. energy: -0.002 local terms energy: -155.304034 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -46.500 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: 217 Temperature: 1.100000 Total energy: -549.564988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.564988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.723582 (E_RNA) where: Base-Base interactions energy: -398.820 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.003 local terms energy: -150.900743 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -534.830688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.830688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.679944 (E_RNA) where: Base-Base interactions energy: -387.106 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.004 local terms energy: -151.534199 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.964 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -523.522431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.522431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.790150 (E_RNA) where: Base-Base interactions energy: -395.812 where: short stacking energy: -150.372 Base-Backbone interact. energy: -0.001 local terms energy: -128.636864 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -516.791777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.791777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.416629 (E_RNA) where: Base-Base interactions energy: -378.534 where: short stacking energy: -146.843 Base-Backbone interact. energy: -0.745 local terms energy: -138.138488 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -497.687133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.687133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.388862 (E_RNA) where: Base-Base interactions energy: -363.830 where: short stacking energy: -134.463 Base-Backbone interact. energy: -0.498 local terms energy: -134.060978 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -41.355 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: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -507.643930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.643930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.045987 (E_RNA) where: Base-Base interactions energy: -372.715 where: short stacking energy: -137.758 Base-Backbone interact. energy: -0.041 local terms energy: -135.289217 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -44.008 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: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -568.703914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.703914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.858083 (E_RNA) where: Base-Base interactions energy: -408.756 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.005 local terms energy: -160.097107 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -562.804868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.804868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.928435 (E_RNA) where: Base-Base interactions energy: -407.434 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.001 local terms energy: -155.493123 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -562.237522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.237522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.467824 (E_RNA) where: Base-Base interactions energy: -399.375 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.068 local terms energy: -163.024123 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -49.182 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: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -543.627032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.627032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.206013 (E_RNA) where: Base-Base interactions energy: -390.946 where: short stacking energy: -149.898 Base-Backbone interact. energy: 0.844 local terms energy: -154.104300 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -44.237 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: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -540.793717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.793717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.930922 (E_RNA) where: Base-Base interactions energy: -383.889 where: short stacking energy: -147.487 Base-Backbone interact. energy: -0.309 local terms energy: -156.733455 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -50.789 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: 218 Temperature: 1.150000 Total energy: -540.060599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.060599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.434267 (E_RNA) where: Base-Base interactions energy: -400.900 where: short stacking energy: -154.687 Base-Backbone interact. energy: -0.002 local terms energy: -139.532131 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -540.403179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.403179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.814944 (E_RNA) where: Base-Base interactions energy: -394.633 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.051 local terms energy: -146.130681 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -519.604887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.604887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.840431 (E_RNA) where: Base-Base interactions energy: -385.348 where: short stacking energy: -146.180 Base-Backbone interact. energy: -0.042 local terms energy: -134.449881 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -505.540107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.540107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.270024 (E_RNA) where: Base-Base interactions energy: -370.483 where: short stacking energy: -141.777 Base-Backbone interact. energy: -0.006 local terms energy: -135.781510 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -508.670676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.670676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.957022 (E_RNA) where: Base-Base interactions energy: -378.517 where: short stacking energy: -138.239 Base-Backbone interact. energy: -0.004 local terms energy: -130.436488 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -44.240 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: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -569.835252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.835252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.890016 (E_RNA) where: Base-Base interactions energy: -415.693 where: short stacking energy: -164.462 Base-Backbone interact. energy: 0.590 local terms energy: -155.017378 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -569.462495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.462495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.553444 (E_RNA) where: Base-Base interactions energy: -410.921 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.001 local terms energy: -158.631948 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -47.762 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: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -565.736387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.736387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.767254 (E_RNA) where: Base-Base interactions energy: -404.782 where: short stacking energy: -159.475 Base-Backbone interact. energy: -0.125 local terms energy: -160.860257 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -558.997150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.997150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.354684 (E_RNA) where: Base-Base interactions energy: -402.524 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.043 local terms energy: -157.408418 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -551.079111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.079111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.370894 (E_RNA) where: Base-Base interactions energy: -401.438 where: short stacking energy: -161.144 Base-Backbone interact. energy: -0.336 local terms energy: -149.596821 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -49.990 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -534.997000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.997000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.549156 (E_RNA) where: Base-Base interactions energy: -386.280 where: short stacking energy: -150.995 Base-Backbone interact. energy: -0.003 local terms energy: -149.266459 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -527.767371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.767371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.955153 (E_RNA) where: Base-Base interactions energy: -384.687 where: short stacking energy: -154.366 Base-Backbone interact. energy: -0.002 local terms energy: -143.342947 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -525.358291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.358291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.953135 (E_RNA) where: Base-Base interactions energy: -388.290 where: short stacking energy: -151.008 Base-Backbone interact. energy: -0.241 local terms energy: -137.651439 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -511.114178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.114178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.636153 (E_RNA) where: Base-Base interactions energy: -376.557 where: short stacking energy: -143.844 Base-Backbone interact. energy: -0.213 local terms energy: -136.286393 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -498.357720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.357720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.181676 (E_RNA) where: Base-Base interactions energy: -375.332 where: short stacking energy: -147.750 Base-Backbone interact. energy: 0.442 local terms energy: -124.702314 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -582.332131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.332131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.450945 (E_RNA) where: Base-Base interactions energy: -414.346 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.001 local terms energy: -168.299790 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -566.084538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.084538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.505721 (E_RNA) where: Base-Base interactions energy: -401.567 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.004 local terms energy: -164.934315 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -557.544634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.544634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.035087 (E_RNA) where: Base-Base interactions energy: -400.455 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.004 local terms energy: -157.576768 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -553.627755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.627755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.641301 (E_RNA) where: Base-Base interactions energy: -395.287 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.079 local terms energy: -159.334064 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -539.830909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.830909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.356734 (E_RNA) where: Base-Base interactions energy: -396.338 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.405 local terms energy: -143.613621 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -44.757 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: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -542.736247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.736247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.993998 (E_RNA) where: Base-Base interactions energy: -399.660 where: short stacking energy: -156.410 Base-Backbone interact. energy: 0.599 local terms energy: -143.933820 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -46.901 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: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -517.238423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.238423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.739132 (E_RNA) where: Base-Base interactions energy: -371.453 where: short stacking energy: -141.128 Base-Backbone interact. energy: -0.002 local terms energy: -146.284428 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -44.626 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: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -509.641913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.641913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.113350 (E_RNA) where: Base-Base interactions energy: -377.585 where: short stacking energy: -140.959 Base-Backbone interact. energy: -0.319 local terms energy: -134.971725 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -499.579972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.579972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.797732 (E_RNA) where: Base-Base interactions energy: -367.194 where: short stacking energy: -137.561 Base-Backbone interact. energy: -0.380 local terms energy: -132.224625 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -506.484326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.484326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.674542 (E_RNA) where: Base-Base interactions energy: -382.943 where: short stacking energy: -150.017 Base-Backbone interact. energy: -0.009 local terms energy: -123.884586 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -571.777595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.777595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.100097 (E_RNA) where: Base-Base interactions energy: -410.142 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.000 local terms energy: -161.957899 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -570.913041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.913041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.258979 (E_RNA) where: Base-Base interactions energy: -412.407 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.000 local terms energy: -159.235947 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -563.639395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.639395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.135635 (E_RNA) where: Base-Base interactions energy: -404.780 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.004 local terms energy: -159.351520 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -47.739 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: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -559.949517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.949517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.071596 (E_RNA) where: Base-Base interactions energy: -402.924 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.167 local terms energy: -157.120172 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -534.422733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.422733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.820403 (E_RNA) where: Base-Base interactions energy: -385.643 where: short stacking energy: -148.877 Base-Backbone interact. energy: -0.151 local terms energy: -149.026433 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -521.910384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.910384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.265256 (E_RNA) where: Base-Base interactions energy: -378.833 where: short stacking energy: -149.994 Base-Backbone interact. energy: -0.009 local terms energy: -143.423100 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -518.658268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.658268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.280702 (E_RNA) where: Base-Base interactions energy: -367.152 where: short stacking energy: -137.979 Base-Backbone interact. energy: -0.860 local terms energy: -151.268659 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -518.892933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.892933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.324807 (E_RNA) where: Base-Base interactions energy: -389.507 where: short stacking energy: -153.828 Base-Backbone interact. energy: -0.069 local terms energy: -132.532974 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.785 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -506.550568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.550568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.968161 (E_RNA) where: Base-Base interactions energy: -379.257 where: short stacking energy: -148.674 Base-Backbone interact. energy: -0.470 local terms energy: -127.398633 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -509.786377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.786377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.603768 (E_RNA) where: Base-Base interactions energy: -374.116 where: short stacking energy: -141.207 Base-Backbone interact. energy: -0.003 local terms energy: -136.484488 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -576.851258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.851258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.945679 (E_RNA) where: Base-Base interactions energy: -411.257 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.001 local terms energy: -165.688441 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -50.635 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: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -567.016271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.016271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.498816 (E_RNA) where: Base-Base interactions energy: -410.673 where: short stacking energy: -159.813 Base-Backbone interact. energy: -0.313 local terms energy: -156.512096 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -47.220 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: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -553.624956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.624956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.808590 (E_RNA) where: Base-Base interactions energy: -399.990 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.239 local terms energy: -153.579713 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -47.599 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: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -559.116604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.116604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.514694 (E_RNA) where: Base-Base interactions energy: -403.671 where: short stacking energy: -160.825 Base-Backbone interact. energy: -0.017 local terms energy: -155.827005 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -537.419167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.419167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.059779 (E_RNA) where: Base-Base interactions energy: -379.153 where: short stacking energy: -144.610 Base-Backbone interact. energy: -0.358 local terms energy: -158.548527 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -44.955 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: 222 Temperature: 1.150000 Total energy: -540.683666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.683666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.853311 (E_RNA) where: Base-Base interactions energy: -385.595 where: short stacking energy: -153.510 Base-Backbone interact. energy: -0.004 local terms energy: -155.253863 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -521.157202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.157202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.498129 (E_RNA) where: Base-Base interactions energy: -386.541 where: short stacking energy: -144.009 Base-Backbone interact. energy: -0.003 local terms energy: -134.953344 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -514.667216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.667216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.022186 (E_RNA) where: Base-Base interactions energy: -381.235 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.003 local terms energy: -134.467775 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -520.008602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.008602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.473671 (E_RNA) where: Base-Base interactions energy: -382.768 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.069 local terms energy: -138.002879 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -502.394225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.394225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.204349 (E_RNA) where: Base-Base interactions energy: -373.905 where: short stacking energy: -148.126 Base-Backbone interact. energy: -0.028 local terms energy: -129.271275 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -581.642126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.642126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.992102 (E_RNA) where: Base-Base interactions energy: -415.011 where: short stacking energy: -167.745 Base-Backbone interact. energy: -0.011 local terms energy: -166.970228 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -50.362 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: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -561.147912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.147912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.727769 (E_RNA) where: Base-Base interactions energy: -400.933 where: short stacking energy: -156.609 Base-Backbone interact. energy: -0.240 local terms energy: -161.024580 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -559.899390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.899390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.409533 (E_RNA) where: Base-Base interactions energy: -399.254 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.004 local terms energy: -161.152017 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -557.912495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.912495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.132585 (E_RNA) where: Base-Base interactions energy: -409.514 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.001 local terms energy: -148.617463 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -556.200505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.200505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.717891 (E_RNA) where: Base-Base interactions energy: -402.080 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.009 local terms energy: -154.628438 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -539.463179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.463179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.625919 (E_RNA) where: Base-Base interactions energy: -390.053 where: short stacking energy: -149.873 Base-Backbone interact. energy: -0.010 local terms energy: -149.562629 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -46.459 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: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -513.641133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.641133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.036991 (E_RNA) where: Base-Base interactions energy: -374.967 where: short stacking energy: -142.772 Base-Backbone interact. energy: -0.004 local terms energy: -141.205396 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -522.366183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.366183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.983275 (E_RNA) where: Base-Base interactions energy: -386.935 where: short stacking energy: -149.554 Base-Backbone interact. energy: -0.001 local terms energy: -136.046800 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -493.142011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.142011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.457254 (E_RNA) where: Base-Base interactions energy: -373.455 where: short stacking energy: -147.923 Base-Backbone interact. energy: -0.028 local terms energy: -119.974509 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -10.095 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -45.358 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: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -504.098891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.098891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.640184 (E_RNA) where: Base-Base interactions energy: -366.211 where: short stacking energy: -142.605 Base-Backbone interact. energy: -0.051 local terms energy: -138.843001 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -576.680078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.680078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.144699 (E_RNA) where: Base-Base interactions energy: -406.693 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.240 local terms energy: -171.679307 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -570.678856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.678856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.080795 (E_RNA) where: Base-Base interactions energy: -406.843 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.001 local terms energy: -164.236786 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -48.491 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: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -559.290179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.290179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.499142 (E_RNA) where: Base-Base interactions energy: -402.152 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.004 local terms energy: -157.374702 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -553.076555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.076555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.552726 (E_RNA) where: Base-Base interactions energy: -394.250 where: short stacking energy: -153.679 Base-Backbone interact. energy: 0.658 local terms energy: -159.960694 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -539.904788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.904788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.038671 (E_RNA) where: Base-Base interactions energy: -397.174 where: short stacking energy: -152.543 Base-Backbone interact. energy: -0.376 local terms energy: -142.488352 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -45.276 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: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -536.639852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.639852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.502392 (E_RNA) where: Base-Base interactions energy: -394.307 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.239 local terms energy: -144.486675 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -517.971459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.971459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.025679 (E_RNA) where: Base-Base interactions energy: -379.391 where: short stacking energy: -144.844 Base-Backbone interact. energy: 1.310 local terms energy: -140.944513 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -518.680654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.680654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.931364 (E_RNA) where: Base-Base interactions energy: -384.736 where: short stacking energy: -152.115 Base-Backbone interact. energy: -0.001 local terms energy: -134.194212 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -44.636 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: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -522.757235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.757235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.976487 (E_RNA) where: Base-Base interactions energy: -376.464 where: short stacking energy: -140.894 Base-Backbone interact. energy: -0.064 local terms energy: -146.448799 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -41.734 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: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -489.664604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.664604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.127206 (E_RNA) where: Base-Base interactions energy: -355.882 where: short stacking energy: -134.135 Base-Backbone interact. energy: -0.321 local terms energy: -133.924349 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -42.773 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: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -578.219750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.219750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.387097 (E_RNA) where: Base-Base interactions energy: -414.543 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.002 local terms energy: -163.841481 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -556.586557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.586557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.774149 (E_RNA) where: Base-Base interactions energy: -401.416 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.001 local terms energy: -155.357229 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -48.320 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: 225 Temperature: 1.000000 Total energy: -569.505228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.505228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.637508 (E_RNA) where: Base-Base interactions energy: -410.168 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.002 local terms energy: -159.466829 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -47.286 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: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -558.433626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.433626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.491462 (E_RNA) where: Base-Base interactions energy: -401.257 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.241 local terms energy: -156.993399 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -536.286809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.286809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.209393 (E_RNA) where: Base-Base interactions energy: -388.405 where: short stacking energy: -149.608 Base-Backbone interact. energy: 1.751 local terms energy: -150.554872 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 0.923 (S_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: 225 Temperature: 1.150000 Total energy: -536.511414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.511414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.847873 (E_RNA) where: Base-Base interactions energy: -394.866 where: short stacking energy: -155.220 Base-Backbone interact. energy: -0.001 local terms energy: -141.980695 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -47.847 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: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -532.343034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.343034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.486289 (E_RNA) where: Base-Base interactions energy: -390.772 where: short stacking energy: -151.482 Base-Backbone interact. energy: -0.002 local terms energy: -144.294239 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -517.242655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.242655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.703514 (E_RNA) where: Base-Base interactions energy: -378.826 where: short stacking energy: -146.106 Base-Backbone interact. energy: -1.108 local terms energy: -137.769084 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -42.967 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: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -508.835479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.835479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.079021 (E_RNA) where: Base-Base interactions energy: -365.075 where: short stacking energy: -141.861 Base-Backbone interact. energy: -0.010 local terms energy: -143.993220 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -47.258 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: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -512.454446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.454446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.647353 (E_RNA) where: Base-Base interactions energy: -381.382 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.005 local terms energy: -131.782022 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -575.633575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.633575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.668542 (E_RNA) where: Base-Base interactions energy: -410.138 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.182 local terms energy: -165.348907 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -553.962445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.962445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.103934 (E_RNA) where: Base-Base interactions energy: -398.345 where: short stacking energy: -154.168 Base-Backbone interact. energy: -0.293 local terms energy: -155.466085 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -48.415 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: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -557.714648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.714648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.052633 (E_RNA) where: Base-Base interactions energy: -396.743 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.003 local terms energy: -161.747823 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -543.052830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.052830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.297655 (E_RNA) where: Base-Base interactions energy: -396.404 where: short stacking energy: -155.469 Base-Backbone interact. energy: -0.008 local terms energy: -146.886362 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -43.018 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: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -532.720756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.720756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.045628 (E_RNA) where: Base-Base interactions energy: -380.270 where: short stacking energy: -148.440 Base-Backbone interact. energy: -0.001 local terms energy: -152.774928 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -537.187565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.187565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.399568 (E_RNA) where: Base-Base interactions energy: -382.858 where: short stacking energy: -147.180 Base-Backbone interact. energy: -0.020 local terms energy: -154.521654 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -519.294828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.294828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.427895 (E_RNA) where: Base-Base interactions energy: -379.586 where: short stacking energy: -148.399 Base-Backbone interact. energy: -0.027 local terms energy: -139.815270 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -523.615045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.615045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.149212 (E_RNA) where: Base-Base interactions energy: -369.790 where: short stacking energy: -142.804 Base-Backbone interact. energy: -0.001 local terms energy: -154.358738 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -45.402 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: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -509.755965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.755965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.513859 (E_RNA) where: Base-Base interactions energy: -378.395 where: short stacking energy: -147.255 Base-Backbone interact. energy: -0.003 local terms energy: -132.116001 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -503.023317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.023317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.029833 (E_RNA) where: Base-Base interactions energy: -368.631 where: short stacking energy: -146.539 Base-Backbone interact. energy: -0.198 local terms energy: -135.201029 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -44.281 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: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -569.668841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.668841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.914517 (E_RNA) where: Base-Base interactions energy: -409.049 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.019 local terms energy: -160.846255 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -48.708 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: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -565.931727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.931727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.392657 (E_RNA) where: Base-Base interactions energy: -404.066 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.009 local terms energy: -162.317787 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.873 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: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -562.885568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.885568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.684004 (E_RNA) where: Base-Base interactions energy: -395.159 where: short stacking energy: -154.335 Base-Backbone interact. energy: -0.627 local terms energy: -167.897961 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -548.701564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.701564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.818399 (E_RNA) where: Base-Base interactions energy: -389.106 where: short stacking energy: -150.688 Base-Backbone interact. energy: -0.001 local terms energy: -159.711763 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -45.830 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: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -542.373841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.373841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.595946 (E_RNA) where: Base-Base interactions energy: -392.756 where: short stacking energy: -147.061 Base-Backbone interact. energy: -0.000 local terms energy: -149.839748 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -48.177 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: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -527.523676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.523676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.839205 (E_RNA) where: Base-Base interactions energy: -385.862 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.010 local terms energy: -141.966568 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -531.204783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.204783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.840944 (E_RNA) where: Base-Base interactions energy: -380.963 where: short stacking energy: -149.707 Base-Backbone interact. energy: -0.002 local terms energy: -150.875966 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -529.088877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.088877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.317134 (E_RNA) where: Base-Base interactions energy: -372.511 where: short stacking energy: -141.714 Base-Backbone interact. energy: -0.098 local terms energy: -157.555553 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -512.261050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.261050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.709152 (E_RNA) where: Base-Base interactions energy: -369.236 where: short stacking energy: -145.081 Base-Backbone interact. energy: -0.013 local terms energy: -143.598510 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -45.541 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -486.899166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.899166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.872172 (E_RNA) where: Base-Base interactions energy: -343.406 where: short stacking energy: -130.996 Base-Backbone interact. energy: -0.069 local terms energy: -147.396645 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -42.611 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: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -570.328752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.328752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.485405 (E_RNA) where: Base-Base interactions energy: -404.145 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.065 local terms energy: -166.275688 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -49.493 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: 228 Temperature: 0.950000 Total energy: -567.610830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.610830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.702986 (E_RNA) where: Base-Base interactions energy: -406.078 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.001 local terms energy: -161.624793 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -557.611959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.611959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.736102 (E_RNA) where: Base-Base interactions energy: -402.372 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.090 local terms energy: -155.274567 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -45.169 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: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -552.458332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.458332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.001077 (E_RNA) where: Base-Base interactions energy: -397.568 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.003 local terms energy: -156.710525 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -549.327634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.327634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.521096 (E_RNA) where: Base-Base interactions energy: -395.446 where: short stacking energy: -157.601 Base-Backbone interact. energy: -0.125 local terms energy: -153.949904 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -49.408 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: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -537.477835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.477835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.836913 (E_RNA) where: Base-Base interactions energy: -387.311 where: short stacking energy: -151.540 Base-Backbone interact. energy: -0.264 local terms energy: -150.262182 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -43.902 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: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -525.798017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.798017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.076927 (E_RNA) where: Base-Base interactions energy: -371.030 where: short stacking energy: -146.230 Base-Backbone interact. energy: -0.011 local terms energy: -155.035933 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -517.275444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.275444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.778016 (E_RNA) where: Base-Base interactions energy: -366.519 where: short stacking energy: -142.540 Base-Backbone interact. energy: 0.247 local terms energy: -152.506172 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -42.155 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: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -502.011589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.011589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.190472 (E_RNA) where: Base-Base interactions energy: -362.082 where: short stacking energy: -137.303 Base-Backbone interact. energy: -0.332 local terms energy: -139.776564 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -44.260 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: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -512.140465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.140465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.520996 (E_RNA) where: Base-Base interactions energy: -369.332 where: short stacking energy: -146.203 Base-Backbone interact. energy: -0.001 local terms energy: -146.098578 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.911 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -566.564601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.564601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.714972 (E_RNA) where: Base-Base interactions energy: -408.825 where: short stacking energy: -168.480 Base-Backbone interact. energy: 1.216 local terms energy: -159.106035 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -49.653 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: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -564.676977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.676977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.959361 (E_RNA) where: Base-Base interactions energy: -409.040 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.035 local terms energy: -155.883828 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -563.308228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.308228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.412784 (E_RNA) where: Base-Base interactions energy: -411.059 where: short stacking energy: -163.513 Base-Backbone interact. energy: -0.017 local terms energy: -152.336476 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -47.171 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: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -550.427024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.427024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.623272 (E_RNA) where: Base-Base interactions energy: -395.609 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.001 local terms energy: -155.775281 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -542.549619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.549619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.946057 (E_RNA) where: Base-Base interactions energy: -391.570 where: short stacking energy: -154.767 Base-Backbone interact. energy: -0.134 local terms energy: -151.241772 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -48.213 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: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -530.271306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.271306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.013297 (E_RNA) where: Base-Base interactions energy: -382.516 where: short stacking energy: -146.378 Base-Backbone interact. energy: -0.002 local terms energy: -148.603401 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -44.410 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -519.731039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.731039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.881745 (E_RNA) where: Base-Base interactions energy: -380.473 where: short stacking energy: -144.559 Base-Backbone interact. energy: -0.239 local terms energy: -139.169683 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -43.756 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: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -517.565779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.565779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.969806 (E_RNA) where: Base-Base interactions energy: -371.849 where: short stacking energy: -146.112 Base-Backbone interact. energy: -0.249 local terms energy: -146.380941 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -499.362875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.362875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.079727 (E_RNA) where: Base-Base interactions energy: -366.071 where: short stacking energy: -145.107 Base-Backbone interact. energy: -0.024 local terms energy: -133.984743 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -496.188562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.188562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.482564 (E_RNA) where: Base-Base interactions energy: -359.132 where: short stacking energy: -135.201 Base-Backbone interact. energy: -0.496 local terms energy: -136.854422 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -42.262 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: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -586.315217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.315217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.450176 (E_RNA) where: Base-Base interactions energy: -415.564 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.003 local terms energy: -170.882992 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -565.576273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.576273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.669309 (E_RNA) where: Base-Base interactions energy: -403.279 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.069 local terms energy: -162.321913 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -49.311 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: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -562.948282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.948282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.257962 (E_RNA) where: Base-Base interactions energy: -403.959 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.002 local terms energy: -159.296700 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -543.080714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.080714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.157454 (E_RNA) where: Base-Base interactions energy: -399.127 where: short stacking energy: -151.921 Base-Backbone interact. energy: -0.005 local terms energy: -144.025395 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -540.227719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.227719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.390256 (E_RNA) where: Base-Base interactions energy: -390.668 where: short stacking energy: -148.570 Base-Backbone interact. energy: -0.046 local terms energy: -149.676184 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -44.138 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: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -535.736565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.736565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.058357 (E_RNA) where: Base-Base interactions energy: -385.583 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.011 local terms energy: -150.464619 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -518.628027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.628027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.971174 (E_RNA) where: Base-Base interactions energy: -388.763 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.032 local terms energy: -130.176066 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -44.102 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: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -515.056462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.056462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.284240 (E_RNA) where: Base-Base interactions energy: -366.372 where: short stacking energy: -141.420 Base-Backbone interact. energy: -0.016 local terms energy: -148.895283 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -504.712200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.712200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.912052 (E_RNA) where: Base-Base interactions energy: -373.639 where: short stacking energy: -147.764 Base-Backbone interact. energy: -0.045 local terms energy: -131.228367 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -44.429 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: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -499.874851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.874851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.665379 (E_RNA) where: Base-Base interactions energy: -361.406 where: short stacking energy: -142.670 Base-Backbone interact. energy: -0.006 local terms energy: -139.254034 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -581.131956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.131956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.229350 (E_RNA) where: Base-Base interactions energy: -410.292 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.077 local terms energy: -170.860507 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -562.061558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.061558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.829913 (E_RNA) where: Base-Base interactions energy: -403.323 where: short stacking energy: -156.573 Base-Backbone interact. energy: -0.592 local terms energy: -158.915074 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -557.820330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.820330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.168149 (E_RNA) where: Base-Base interactions energy: -399.438 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.002 local terms energy: -158.727994 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -48.363 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: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -547.953304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.953304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.523207 (E_RNA) where: Base-Base interactions energy: -393.637 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.003 local terms energy: -154.883517 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -46.965 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: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -524.905935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.905935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.120515 (E_RNA) where: Base-Base interactions energy: -386.109 where: short stacking energy: -147.305 Base-Backbone interact. energy: 0.709 local terms energy: -139.721114 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -44.116 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: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -531.880315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.880315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.234852 (E_RNA) where: Base-Base interactions energy: -389.232 where: short stacking energy: -157.018 Base-Backbone interact. energy: -0.006 local terms energy: -142.997409 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -524.118885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.118885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.541690 (E_RNA) where: Base-Base interactions energy: -385.126 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.006 local terms energy: -139.409297 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -512.542113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.542113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.972815 (E_RNA) where: Base-Base interactions energy: -367.942 where: short stacking energy: -138.292 Base-Backbone interact. energy: -0.009 local terms energy: -145.021911 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -505.935782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.935782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.925601 (E_RNA) where: Base-Base interactions energy: -359.982 where: short stacking energy: -135.050 Base-Backbone interact. energy: -0.277 local terms energy: -147.234203 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -482.802232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.802232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.417630 (E_RNA) where: Base-Base interactions energy: -363.271 where: short stacking energy: -134.203 Base-Backbone interact. energy: -0.214 local terms energy: -120.932171 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -575.185806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.185806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.220894 (E_RNA) where: Base-Base interactions energy: -415.249 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.285 local terms energy: -161.740861 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -569.231365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.231365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.389674 (E_RNA) where: Base-Base interactions energy: -404.826 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.001 local terms energy: -164.562752 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -47.171 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: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -565.421014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.421014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.588047 (E_RNA) where: Base-Base interactions energy: -398.402 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.295 local terms energy: -166.891029 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -560.329704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.329704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.548330 (E_RNA) where: Base-Base interactions energy: -408.008 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.037 local terms energy: -152.503343 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -45.420 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: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -555.927181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.927181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.228037 (E_RNA) where: Base-Base interactions energy: -397.328 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.622 local terms energy: -158.277951 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -533.416348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.416348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.906140 (E_RNA) where: Base-Base interactions energy: -389.776 where: short stacking energy: -153.098 Base-Backbone interact. energy: -0.303 local terms energy: -143.826934 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -46.007 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: 232 Temperature: 1.200000 Total energy: -532.012757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.012757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.509601 (E_RNA) where: Base-Base interactions energy: -375.226 where: short stacking energy: -149.975 Base-Backbone interact. energy: -0.282 local terms energy: -158.063994 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -523.663221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.663221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.083269 (E_RNA) where: Base-Base interactions energy: -381.978 where: short stacking energy: -152.147 Base-Backbone interact. energy: -0.014 local terms energy: -142.091301 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -43.780 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -516.060966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.060966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.361841 (E_RNA) where: Base-Base interactions energy: -379.146 where: short stacking energy: -146.386 Base-Backbone interact. energy: -0.019 local terms energy: -137.195939 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -45.173 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: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -517.473572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.473572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.524658 (E_RNA) where: Base-Base interactions energy: -378.074 where: short stacking energy: -146.241 Base-Backbone interact. energy: -0.011 local terms energy: -139.439346 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -45.800 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: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -577.942354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.942354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.074445 (E_RNA) where: Base-Base interactions energy: -422.451 where: short stacking energy: -170.203 Base-Backbone interact. energy: -0.622 local terms energy: -155.001226 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -47.767 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: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -557.491372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.491372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.682911 (E_RNA) where: Base-Base interactions energy: -399.879 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.003 local terms energy: -157.801196 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -43.720 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: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -570.247005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.247005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.541769 (E_RNA) where: Base-Base interactions energy: -410.778 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.008 local terms energy: -159.755183 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -47.597 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: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -553.981089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.981089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.326922 (E_RNA) where: Base-Base interactions energy: -407.210 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.102 local terms energy: -147.014787 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -541.780435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.780435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.948963 (E_RNA) where: Base-Base interactions energy: -385.866 where: short stacking energy: -147.557 Base-Backbone interact. energy: -0.409 local terms energy: -155.673667 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -47.029 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: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -529.808017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.808017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.095859 (E_RNA) where: Base-Base interactions energy: -380.644 where: short stacking energy: -143.223 Base-Backbone interact. energy: -0.013 local terms energy: -150.169864 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -528.532924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.532924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.162817 (E_RNA) where: Base-Base interactions energy: -379.951 where: short stacking energy: -149.368 Base-Backbone interact. energy: -0.156 local terms energy: -149.055602 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -47.547 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: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -522.522315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.522315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.652282 (E_RNA) where: Base-Base interactions energy: -369.805 where: short stacking energy: -145.295 Base-Backbone interact. energy: -0.240 local terms energy: -152.607592 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -44.395 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: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -521.025387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.025387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.256630 (E_RNA) where: Base-Base interactions energy: -373.552 where: short stacking energy: -145.192 Base-Backbone interact. energy: -0.001 local terms energy: -147.703931 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -47.515 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: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -515.967026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.967026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.320475 (E_RNA) where: Base-Base interactions energy: -373.460 where: short stacking energy: -148.335 Base-Backbone interact. energy: -0.001 local terms energy: -142.858793 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -46.437 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: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -573.847396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.847396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.982876 (E_RNA) where: Base-Base interactions energy: -416.894 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.014 local terms energy: -157.200999 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -558.143650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.143650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.634918 (E_RNA) where: Base-Base interactions energy: -404.090 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.094 local terms energy: -154.450810 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -44.694 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: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -552.784210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.784210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.834222 (E_RNA) where: Base-Base interactions energy: -400.413 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.110 local terms energy: -152.311905 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -45.330 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: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -548.253007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.253007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.439888 (E_RNA) where: Base-Base interactions energy: -403.478 where: short stacking energy: -162.179 Base-Backbone interact. energy: -0.157 local terms energy: -144.804887 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -47.129 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: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -552.177354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.177354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.504077 (E_RNA) where: Base-Base interactions energy: -407.338 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.004 local terms energy: -145.503882 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -540.215438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.215438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.453158 (E_RNA) where: Base-Base interactions energy: -392.909 where: short stacking energy: -153.373 Base-Backbone interact. energy: -0.001 local terms energy: -147.542817 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -533.504480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.504480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.028325 (E_RNA) where: Base-Base interactions energy: -389.372 where: short stacking energy: -151.541 Base-Backbone interact. energy: -0.004 local terms energy: -144.652063 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -45.516 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: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -506.241496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.241496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.081348 (E_RNA) where: Base-Base interactions energy: -360.564 where: short stacking energy: -138.187 Base-Backbone interact. energy: -0.003 local terms energy: -147.575537 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -500.650449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.650449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.379937 (E_RNA) where: Base-Base interactions energy: -370.488 where: short stacking energy: -140.362 Base-Backbone interact. energy: -0.068 local terms energy: -130.824160 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -42.271 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: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -502.967403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.967403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.489180 (E_RNA) where: Base-Base interactions energy: -367.532 where: short stacking energy: -143.466 Base-Backbone interact. energy: -0.002 local terms energy: -135.954987 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -45.293 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -568.088602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.088602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.438870 (E_RNA) where: Base-Base interactions energy: -407.103 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.006 local terms energy: -161.755581 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -570.453420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.453420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.278153 (E_RNA) where: Base-Base interactions energy: -407.149 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.002 local terms energy: -164.126560 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -49.110 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: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -548.311443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.311443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.570356 (E_RNA) where: Base-Base interactions energy: -396.777 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.026 local terms energy: -153.205326 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -550.716745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.716745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.082472 (E_RNA) where: Base-Base interactions energy: -395.886 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.821 local terms energy: -154.374647 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -46.953 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: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -547.035406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.035406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.156354 (E_RNA) where: Base-Base interactions energy: -390.598 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.007 local terms energy: -156.551286 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -540.757628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.757628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.099205 (E_RNA) where: Base-Base interactions energy: -385.208 where: short stacking energy: -148.695 Base-Backbone interact. energy: -0.320 local terms energy: -155.570946 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -44.766 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: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -521.078992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.078992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.590034 (E_RNA) where: Base-Base interactions energy: -386.400 where: short stacking energy: -150.029 Base-Backbone interact. energy: -0.588 local terms energy: -135.513654 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -520.918448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.918448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.181364 (E_RNA) where: Base-Base interactions energy: -383.709 where: short stacking energy: -145.992 Base-Backbone interact. energy: -0.098 local terms energy: -137.373800 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -517.969164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.969164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.274432 (E_RNA) where: Base-Base interactions energy: -375.924 where: short stacking energy: -146.107 Base-Backbone interact. energy: -0.006 local terms energy: -142.344485 where: bonds (distance) C4'-P energy: -8.519 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -48.567 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: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -507.952304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.952304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.405794 (E_RNA) where: Base-Base interactions energy: -386.733 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.012 local terms energy: -122.138108 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -566.306812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.306812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.381143 (E_RNA) where: Base-Base interactions energy: -408.832 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.011 local terms energy: -157.538567 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -46.695 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: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -566.520251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.520251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.605579 (E_RNA) where: Base-Base interactions energy: -406.121 where: short stacking energy: -159.856 Base-Backbone interact. energy: -0.002 local terms energy: -160.944059 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -544.949859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.949859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.096063 (E_RNA) where: Base-Base interactions energy: -390.679 where: short stacking energy: -152.611 Base-Backbone interact. energy: -0.053 local terms energy: -154.363521 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -546.871077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.871077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.934992 (E_RNA) where: Base-Base interactions energy: -401.102 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.000 local terms energy: -145.993109 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -552.864736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.864736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.013917 (E_RNA) where: Base-Base interactions energy: -397.472 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.016 local terms energy: -159.051669 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.525 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -522.723485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.723485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.248148 (E_RNA) where: Base-Base interactions energy: -384.476 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.015 local terms energy: -139.203032 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -513.333748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.333748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.063000 (E_RNA) where: Base-Base interactions energy: -382.907 where: short stacking energy: -144.819 Base-Backbone interact. energy: -0.303 local terms energy: -130.852544 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -513.986973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.986973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.413363 (E_RNA) where: Base-Base interactions energy: -376.467 where: short stacking energy: -146.552 Base-Backbone interact. energy: -0.022 local terms energy: -137.924344 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -510.874083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.874083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.322773 (E_RNA) where: Base-Base interactions energy: -384.896 where: short stacking energy: -148.546 Base-Backbone interact. energy: -0.025 local terms energy: -126.401861 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -515.373452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.373452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.455784 (E_RNA) where: Base-Base interactions energy: -374.308 where: short stacking energy: -146.727 Base-Backbone interact. energy: -0.000 local terms energy: -141.565245 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -570.873624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.873624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.007527 (E_RNA) where: Base-Base interactions energy: -409.466 where: short stacking energy: -169.774 Base-Backbone interact. energy: -0.008 local terms energy: -161.533497 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -559.297394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.297394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.398955 (E_RNA) where: Base-Base interactions energy: -400.735 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.068 local terms energy: -158.595262 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -47.212 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: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -555.258323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.258323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.514051 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.259 local terms energy: -152.790755 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -546.818024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.818024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.043205 (E_RNA) where: Base-Base interactions energy: -388.191 where: short stacking energy: -144.342 Base-Backbone interact. energy: -0.003 local terms energy: -158.849062 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -47.385 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: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -546.829211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.829211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.070795 (E_RNA) where: Base-Base interactions energy: -399.135 where: short stacking energy: -159.960 Base-Backbone interact. energy: -0.001 local terms energy: -147.934726 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -47.470 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: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -528.585318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.585318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.758820 (E_RNA) where: Base-Base interactions energy: -393.415 where: short stacking energy: -151.342 Base-Backbone interact. energy: -0.109 local terms energy: -136.436384 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -520.954539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.954539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.217305 (E_RNA) where: Base-Base interactions energy: -380.457 where: short stacking energy: -144.364 Base-Backbone interact. energy: -0.243 local terms energy: -140.517050 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -42.791 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: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -519.487708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.487708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.027026 (E_RNA) where: Base-Base interactions energy: -377.781 where: short stacking energy: -146.977 Base-Backbone interact. energy: -0.008 local terms energy: -142.369885 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: 0.539 (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: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -502.413529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.413529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.869770 (E_RNA) where: Base-Base interactions energy: -362.709 where: short stacking energy: -134.080 Base-Backbone interact. energy: -0.126 local terms energy: -140.034915 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -40.846 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: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -486.337726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.337726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.648747 (E_RNA) where: Base-Base interactions energy: -356.281 where: short stacking energy: -140.604 Base-Backbone interact. energy: -0.001 local terms energy: -130.366132 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -566.524183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.524183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.793018 (E_RNA) where: Base-Base interactions energy: -404.112 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.002 local terms energy: -162.678824 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -46.734 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: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -559.435628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.435628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.810992 (E_RNA) where: Base-Base interactions energy: -403.174 where: short stacking energy: -159.917 Base-Backbone interact. energy: -0.123 local terms energy: -156.514450 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -44.514 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: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -544.201417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.201417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.630099 (E_RNA) where: Base-Base interactions energy: -393.053 where: short stacking energy: -150.129 Base-Backbone interact. energy: -0.318 local terms energy: -151.259093 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -45.338 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: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -560.266985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.266985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.862751 (E_RNA) where: Base-Base interactions energy: -400.805 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.002 local terms energy: -160.674516 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -550.158513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.158513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.611081 (E_RNA) where: Base-Base interactions energy: -389.193 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.122 local terms energy: -161.295428 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -529.495024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.495024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.962268 (E_RNA) where: Base-Base interactions energy: -389.361 where: short stacking energy: -154.224 Base-Backbone interact. energy: -0.009 local terms energy: -142.845414 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -527.618126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.618126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.034132 (E_RNA) where: Base-Base interactions energy: -379.196 where: short stacking energy: -148.649 Base-Backbone interact. energy: -0.022 local terms energy: -148.816684 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -513.872293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.872293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.279618 (E_RNA) where: Base-Base interactions energy: -378.445 where: short stacking energy: -144.710 Base-Backbone interact. energy: -0.010 local terms energy: -135.824213 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -500.653076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.653076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.064616 (E_RNA) where: Base-Base interactions energy: -365.766 where: short stacking energy: -143.315 Base-Backbone interact. energy: -0.062 local terms energy: -135.236647 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -507.406293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.406293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.919357 (E_RNA) where: Base-Base interactions energy: -377.421 where: short stacking energy: -145.096 Base-Backbone interact. energy: -0.092 local terms energy: -130.406249 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -578.022891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.022891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.323517 (E_RNA) where: Base-Base interactions energy: -414.463 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.477 local terms energy: -163.383493 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -49.171 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: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -557.901426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.901426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.205713 (E_RNA) where: Base-Base interactions energy: -399.785 where: short stacking energy: -151.876 Base-Backbone interact. energy: -0.044 local terms energy: -158.376130 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -48.930 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: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -556.156293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.156293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.261592 (E_RNA) where: Base-Base interactions energy: -394.390 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.138 local terms energy: -161.733391 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.907 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: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -553.713229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.713229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.455600 (E_RNA) where: Base-Base interactions energy: -402.571 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.008 local terms energy: -152.233354 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -549.954015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.954015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.147946 (E_RNA) where: Base-Base interactions energy: -399.806 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.001 local terms energy: -152.296494 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.955 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -525.111670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.111670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.382739 (E_RNA) where: Base-Base interactions energy: -378.845 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.121 local terms energy: -146.417019 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -45.073 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: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -524.610436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.610436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.963683 (E_RNA) where: Base-Base interactions energy: -386.199 where: short stacking energy: -151.080 Base-Backbone interact. energy: -0.430 local terms energy: -138.334028 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -511.548510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.548510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.120225 (E_RNA) where: Base-Base interactions energy: -366.868 where: short stacking energy: -139.519 Base-Backbone interact. energy: -0.046 local terms energy: -145.206513 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -501.949202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.949202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.813665 (E_RNA) where: Base-Base interactions energy: -372.079 where: short stacking energy: -143.328 Base-Backbone interact. energy: -1.346 local terms energy: -129.389544 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -487.608183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.608183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.084457 (E_RNA) where: Base-Base interactions energy: -362.744 where: short stacking energy: -137.240 Base-Backbone interact. energy: -0.456 local terms energy: -124.884675 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -570.921025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.921025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.121513 (E_RNA) where: Base-Base interactions energy: -404.181 where: short stacking energy: -156.699 Base-Backbone interact. energy: -0.307 local terms energy: -167.137421 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -575.995584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.995584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.239958 (E_RNA) where: Base-Base interactions energy: -413.046 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.011 local terms energy: -163.183333 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -48.659 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: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -554.019211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.019211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.409120 (E_RNA) where: Base-Base interactions energy: -394.521 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.001 local terms energy: -159.886855 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -548.010653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.010653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.005619 (E_RNA) where: Base-Base interactions energy: -399.340 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.290 local terms energy: -149.375075 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -44.968 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: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -550.938756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.938756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.632180 (E_RNA) where: Base-Base interactions energy: -391.980 where: short stacking energy: -154.710 Base-Backbone interact. energy: -0.592 local terms energy: -161.168180 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -530.204479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.204479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.300793 (E_RNA) where: Base-Base interactions energy: -388.510 where: short stacking energy: -150.719 Base-Backbone interact. energy: -0.022 local terms energy: -141.768598 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -518.342595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.342595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.743418 (E_RNA) where: Base-Base interactions energy: -374.991 where: short stacking energy: -142.143 Base-Backbone interact. energy: -0.076 local terms energy: -143.676151 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -502.506289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.506289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.431176 (E_RNA) where: Base-Base interactions energy: -364.989 where: short stacking energy: -135.920 Base-Backbone interact. energy: -0.258 local terms energy: -138.184151 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -502.784003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.784003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.037152 (E_RNA) where: Base-Base interactions energy: -365.298 where: short stacking energy: -140.277 Base-Backbone interact. energy: -0.003 local terms energy: -137.736297 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -499.584741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.584741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.297110 (E_RNA) where: Base-Base interactions energy: -359.126 where: short stacking energy: -137.033 Base-Backbone interact. energy: -0.240 local terms energy: -140.931016 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -570.835629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.835629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.038383 (E_RNA) where: Base-Base interactions energy: -407.170 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.047 local terms energy: -163.820699 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -561.430249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.430249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.530163 (E_RNA) where: Base-Base interactions energy: -406.131 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.347 local terms energy: -155.052891 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -557.320313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.320313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.652672 (E_RNA) where: Base-Base interactions energy: -395.430 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.000 local terms energy: -162.222656 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -547.164405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.164405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.723498 (E_RNA) where: Base-Base interactions energy: -393.093 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.320 local terms energy: -154.310432 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -48.084 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: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -550.276486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.276486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.635090 (E_RNA) where: Base-Base interactions energy: -405.147 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.000 local terms energy: -145.487351 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -527.552710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.552710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.773426 (E_RNA) where: Base-Base interactions energy: -396.120 where: short stacking energy: -146.897 Base-Backbone interact. energy: -0.037 local terms energy: -131.999585 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -518.790063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.790063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.301990 (E_RNA) where: Base-Base interactions energy: -374.249 where: short stacking energy: -144.898 Base-Backbone interact. energy: -0.028 local terms energy: -145.024691 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -47.857 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: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -514.605185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.605185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.996727 (E_RNA) where: Base-Base interactions energy: -371.970 where: short stacking energy: -140.285 Base-Backbone interact. energy: -0.189 local terms energy: -142.837962 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -46.650 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: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -509.811978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.811978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.332925 (E_RNA) where: Base-Base interactions energy: -379.926 where: short stacking energy: -146.055 Base-Backbone interact. energy: -0.177 local terms energy: -130.229787 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -496.607028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.607028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.823884 (E_RNA) where: Base-Base interactions energy: -367.543 where: short stacking energy: -134.209 Base-Backbone interact. energy: -0.300 local terms energy: -129.623286 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -569.716528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.716528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.030868 (E_RNA) where: Base-Base interactions energy: -409.692 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.010 local terms energy: -160.329175 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -48.626 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: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -558.830755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.830755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.079003 (E_RNA) where: Base-Base interactions energy: -405.157 where: short stacking energy: -169.503 Base-Backbone interact. energy: 0.165 local terms energy: -154.087005 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -565.567751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.567751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.760585 (E_RNA) where: Base-Base interactions energy: -404.265 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.001 local terms energy: -161.494087 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -556.512547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.512547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.871493 (E_RNA) where: Base-Base interactions energy: -404.335 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.162 local terms energy: -152.374827 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -46.711 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: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -526.234176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.234176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.633441 (E_RNA) where: Base-Base interactions energy: -379.763 where: short stacking energy: -147.015 Base-Backbone interact. energy: -0.138 local terms energy: -146.738079 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -535.031912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.031912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.747351 (E_RNA) where: Base-Base interactions energy: -398.539 where: short stacking energy: -161.743 Base-Backbone interact. energy: 0.138 local terms energy: -137.347275 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -50.886 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: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -534.991543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.991543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.536564 (E_RNA) where: Base-Base interactions energy: -396.108 where: short stacking energy: -152.365 Base-Backbone interact. energy: -0.239 local terms energy: -139.189063 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -43.972 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: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -516.580143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.580143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.899079 (E_RNA) where: Base-Base interactions energy: -379.966 where: short stacking energy: -146.453 Base-Backbone interact. energy: -0.539 local terms energy: -136.393884 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -42.345 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: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -484.190925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.190925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.441119 (E_RNA) where: Base-Base interactions energy: -364.361 where: short stacking energy: -135.227 Base-Backbone interact. energy: -0.085 local terms energy: -121.919436 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -483.533603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.533603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.684376 (E_RNA) where: Base-Base interactions energy: -350.495 where: short stacking energy: -130.328 Base-Backbone interact. energy: -0.035 local terms energy: -134.154698 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -582.273388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.273388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.487330 (E_RNA) where: Base-Base interactions energy: -418.003 where: short stacking energy: -170.275 Base-Backbone interact. energy: -0.215 local terms energy: -164.269406 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -49.233 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: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -559.016254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.016254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.343571 (E_RNA) where: Base-Base interactions energy: -405.003 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.122 local terms energy: -154.218799 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -44.041 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: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -560.949390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.949390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.018221 (E_RNA) where: Base-Base interactions energy: -409.553 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.002 local terms energy: -151.463113 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -47.720 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: 243 Temperature: 1.050000 Total energy: -549.986009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.986009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.177406 (E_RNA) where: Base-Base interactions energy: -400.690 where: short stacking energy: -155.643 Base-Backbone interact. energy: -0.039 local terms energy: -149.448107 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -46.061 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: 243 Temperature: 1.100000 Total energy: -524.421620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.421620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.574376 (E_RNA) where: Base-Base interactions energy: -384.841 where: short stacking energy: -149.126 Base-Backbone interact. energy: -0.085 local terms energy: -141.039319 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -533.784698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.784698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.806618 (E_RNA) where: Base-Base interactions energy: -393.614 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.030 local terms energy: -141.162134 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -44.438 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: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -519.826475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.826475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.565047 (E_RNA) where: Base-Base interactions energy: -372.234 where: short stacking energy: -151.285 Base-Backbone interact. energy: 0.248 local terms energy: -148.579092 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -513.126773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.126773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.573502 (E_RNA) where: Base-Base interactions energy: -375.881 where: short stacking energy: -145.193 Base-Backbone interact. energy: -0.293 local terms energy: -137.399580 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -500.986777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.986777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.213833 (E_RNA) where: Base-Base interactions energy: -366.230 where: short stacking energy: -144.375 Base-Backbone interact. energy: -0.762 local terms energy: -134.221828 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -41.702 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: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -504.922542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.922542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.153672 (E_RNA) where: Base-Base interactions energy: -371.017 where: short stacking energy: -144.748 Base-Backbone interact. energy: -0.015 local terms energy: -134.121296 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -44.785 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: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -565.741768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.741768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.042639 (E_RNA) where: Base-Base interactions energy: -397.879 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.004 local terms energy: -168.159550 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -536.711950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.711950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.592380 (E_RNA) where: Base-Base interactions energy: -382.927 where: short stacking energy: -148.615 Base-Backbone interact. energy: -0.015 local terms energy: -157.840251 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -552.433610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.433610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.042325 (E_RNA) where: Base-Base interactions energy: -396.052 where: short stacking energy: -156.615 Base-Backbone interact. energy: -0.015 local terms energy: -156.975587 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -556.829527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.829527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.935456 (E_RNA) where: Base-Base interactions energy: -412.238 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.002 local terms energy: -144.695231 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -49.119 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: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -536.420573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.420573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.031823 (E_RNA) where: Base-Base interactions energy: -383.735 where: short stacking energy: -149.418 Base-Backbone interact. energy: 0.068 local terms energy: -153.365342 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -47.151 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: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -527.496979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.496979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.874887 (E_RNA) where: Base-Base interactions energy: -387.242 where: short stacking energy: -149.579 Base-Backbone interact. energy: -0.142 local terms energy: -140.490912 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -43.664 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: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -525.253049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.253049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.401157 (E_RNA) where: Base-Base interactions energy: -383.348 where: short stacking energy: -147.094 Base-Backbone interact. energy: -0.001 local terms energy: -142.051836 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -45.832 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: 244 Temperature: 1.250000 Total energy: -520.634018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.634018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.089936 (E_RNA) where: Base-Base interactions energy: -375.631 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.004 local terms energy: -145.454350 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -46.047 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: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -494.983985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.983985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.517497 (E_RNA) where: Base-Base interactions energy: -367.131 where: short stacking energy: -140.188 Base-Backbone interact. energy: -0.005 local terms energy: -128.381726 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -42.587 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: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -514.610574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.610574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.260854 (E_RNA) where: Base-Base interactions energy: -372.125 where: short stacking energy: -145.164 Base-Backbone interact. energy: -0.760 local terms energy: -142.375683 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -576.365479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.365479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.594296 (E_RNA) where: Base-Base interactions energy: -408.828 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.009 local terms energy: -167.756630 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -564.443925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.443925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.647382 (E_RNA) where: Base-Base interactions energy: -403.360 where: short stacking energy: -158.055 Base-Backbone interact. energy: 0.114 local terms energy: -161.400740 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -47.399 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: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -545.286711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.286711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.506605 (E_RNA) where: Base-Base interactions energy: -393.643 where: short stacking energy: -155.122 Base-Backbone interact. energy: -0.062 local terms energy: -151.858524 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -546.511918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.511918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.847367 (E_RNA) where: Base-Base interactions energy: -391.196 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.100 local terms energy: -155.551326 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -536.407528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.407528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.107492 (E_RNA) where: Base-Base interactions energy: -399.229 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.001 local terms energy: -138.693303 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -524.720820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.720820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.292811 (E_RNA) where: Base-Base interactions energy: -382.564 where: short stacking energy: -150.103 Base-Backbone interact. energy: 0.176 local terms energy: -143.023393 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -508.500192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.500192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.000681 (E_RNA) where: Base-Base interactions energy: -372.306 where: short stacking energy: -145.477 Base-Backbone interact. energy: -0.034 local terms energy: -136.660408 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -44.265 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: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -501.655660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.655660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.845713 (E_RNA) where: Base-Base interactions energy: -367.103 where: short stacking energy: -148.896 Base-Backbone interact. energy: -0.001 local terms energy: -134.741887 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -512.169711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.169711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.683961 (E_RNA) where: Base-Base interactions energy: -367.134 where: short stacking energy: -144.018 Base-Backbone interact. energy: 0.861 local terms energy: -146.411903 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -513.306308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.306308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.628867 (E_RNA) where: Base-Base interactions energy: -366.841 where: short stacking energy: -138.651 Base-Backbone interact. energy: -0.034 local terms energy: -146.754255 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -41.709 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: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -579.866609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.866609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.985490 (E_RNA) where: Base-Base interactions energy: -403.927 where: short stacking energy: -156.741 Base-Backbone interact. energy: -0.300 local terms energy: -175.758469 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -51.977 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: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -563.161334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.161334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.308893 (E_RNA) where: Base-Base interactions energy: -403.892 where: short stacking energy: -155.904 Base-Backbone interact. energy: -0.001 local terms energy: -159.415599 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -46.370 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: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -572.771631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.771631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.886961 (E_RNA) where: Base-Base interactions energy: -414.035 where: short stacking energy: -163.878 Base-Backbone interact. energy: 0.183 local terms energy: -159.034525 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -51.172 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: 246 Temperature: 1.050000 Total energy: -546.735504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.735504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.922841 (E_RNA) where: Base-Base interactions energy: -398.388 where: short stacking energy: -151.802 Base-Backbone interact. energy: -0.508 local terms energy: -149.125613 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -542.627290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.627290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.101118 (E_RNA) where: Base-Base interactions energy: -397.413 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.361 local terms energy: -145.962114 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -531.139873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.139873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.573179 (E_RNA) where: Base-Base interactions energy: -386.039 where: short stacking energy: -148.201 Base-Backbone interact. energy: 2.541 local terms energy: -148.074918 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -515.823151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.823151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.475790 (E_RNA) where: Base-Base interactions energy: -377.638 where: short stacking energy: -147.152 Base-Backbone interact. energy: -0.611 local terms energy: -138.226434 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -40.781 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: 246 Temperature: 1.250000 Total energy: -511.001686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.001686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.423230 (E_RNA) where: Base-Base interactions energy: -373.046 where: short stacking energy: -149.820 Base-Backbone interact. energy: -0.215 local terms energy: -139.162259 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -508.222886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.222886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.284691 (E_RNA) where: Base-Base interactions energy: -368.996 where: short stacking energy: -144.756 Base-Backbone interact. energy: -0.490 local terms energy: -139.798133 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -501.381074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.381074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.805358 (E_RNA) where: Base-Base interactions energy: -361.905 where: short stacking energy: -140.394 Base-Backbone interact. energy: -0.029 local terms energy: -139.871614 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -45.480 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: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -574.127301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.127301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.551555 (E_RNA) where: Base-Base interactions energy: -406.187 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.004 local terms energy: -168.360380 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -49.770 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: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -565.733030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.733030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.969723 (E_RNA) where: Base-Base interactions energy: -402.085 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.008 local terms energy: -163.876094 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -50.260 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: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -563.325355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.325355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.843452 (E_RNA) where: Base-Base interactions energy: -399.621 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.004 local terms energy: -164.835442 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -557.103287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.103287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.360561 (E_RNA) where: Base-Base interactions energy: -389.018 where: short stacking energy: -153.152 Base-Backbone interact. energy: -0.012 local terms energy: -168.637305 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -536.851766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.851766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.026445 (E_RNA) where: Base-Base interactions energy: -384.573 where: short stacking energy: -152.486 Base-Backbone interact. energy: -0.002 local terms energy: -152.451642 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -48.237 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: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -534.380096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.380096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.820232 (E_RNA) where: Base-Base interactions energy: -389.293 where: short stacking energy: -151.239 Base-Backbone interact. energy: -0.578 local terms energy: -144.949693 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -519.205853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.205853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.532011 (E_RNA) where: Base-Base interactions energy: -379.785 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.005 local terms energy: -142.777021 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -521.339412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.339412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.748976 (E_RNA) where: Base-Base interactions energy: -379.269 where: short stacking energy: -148.048 Base-Backbone interact. energy: -0.170 local terms energy: -142.309919 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -508.871388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.871388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.861953 (E_RNA) where: Base-Base interactions energy: -372.686 where: short stacking energy: -142.625 Base-Backbone interact. energy: 0.839 local terms energy: -138.015101 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -45.703 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: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -485.537165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.537165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.003382 (E_RNA) where: Base-Base interactions energy: -347.405 where: short stacking energy: -127.848 Base-Backbone interact. energy: -0.001 local terms energy: -138.597754 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -39.019 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: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -573.652901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.652901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.051469 (E_RNA) where: Base-Base interactions energy: -419.199 where: short stacking energy: -168.038 Base-Backbone interact. energy: -0.001 local terms energy: -154.851038 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -565.483644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.483644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.646814 (E_RNA) where: Base-Base interactions energy: -407.764 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.001 local terms energy: -157.881434 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -555.486376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.486376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.160427 (E_RNA) where: Base-Base interactions energy: -398.586 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.027 local terms energy: -158.280416 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -545.597529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.597529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.219746 (E_RNA) where: Base-Base interactions energy: -396.615 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.003 local terms energy: -149.602562 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -46.208 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: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -543.021904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.021904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.549362 (E_RNA) where: Base-Base interactions energy: -388.629 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.020 local terms energy: -154.900764 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -47.446 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: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -525.960019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.960019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.545065 (E_RNA) where: Base-Base interactions energy: -387.238 where: short stacking energy: -147.570 Base-Backbone interact. energy: -0.011 local terms energy: -139.296095 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -528.244809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.244809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.949899 (E_RNA) where: Base-Base interactions energy: -372.498 where: short stacking energy: -145.835 Base-Backbone interact. energy: -0.383 local terms energy: -156.145328 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -516.599115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.599115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.219701 (E_RNA) where: Base-Base interactions energy: -375.340 where: short stacking energy: -143.331 Base-Backbone interact. energy: -0.000 local terms energy: -141.878920 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -507.577206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.577206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.021341 (E_RNA) where: Base-Base interactions energy: -360.046 where: short stacking energy: -135.330 Base-Backbone interact. energy: -0.103 local terms energy: -147.872594 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -43.177 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: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -507.279512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.279512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.635806 (E_RNA) where: Base-Base interactions energy: -369.086 where: short stacking energy: -142.580 Base-Backbone interact. energy: -0.059 local terms energy: -138.490869 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -574.544193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.544193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.683923 (E_RNA) where: Base-Base interactions energy: -409.709 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.042 local terms energy: -164.933418 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -48.713 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: 249 Temperature: 0.950000 Total energy: -574.012715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.012715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.311664 (E_RNA) where: Base-Base interactions energy: -415.376 where: short stacking energy: -170.960 Base-Backbone interact. energy: -0.002 local terms energy: -158.933784 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -563.455584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.455584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.075264 (E_RNA) where: Base-Base interactions energy: -399.236 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.008 local terms energy: -164.831134 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -550.073342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.073342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.229352 (E_RNA) where: Base-Base interactions energy: -396.789 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.027 local terms energy: -153.413073 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -545.041149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.041149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.344783 (E_RNA) where: Base-Base interactions energy: -404.891 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.158 local terms energy: -140.295944 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -49.543 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: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -531.971537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.971537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.352987 (E_RNA) where: Base-Base interactions energy: -389.247 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.008 local terms energy: -143.097680 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -526.534126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.534126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.249805 (E_RNA) where: Base-Base interactions energy: -380.282 where: short stacking energy: -150.570 Base-Backbone interact. energy: -0.013 local terms energy: -146.954924 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -525.834440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.834440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.742929 (E_RNA) where: Base-Base interactions energy: -376.333 where: short stacking energy: -149.019 Base-Backbone interact. energy: -0.007 local terms energy: -150.403061 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -45.411 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: 249 Temperature: 1.300000 Total energy: -511.017774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.017774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.622288 (E_RNA) where: Base-Base interactions energy: -373.989 where: short stacking energy: -141.394 Base-Backbone interact. energy: -0.104 local terms energy: -137.529827 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -496.992244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.992244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.011808 (E_RNA) where: Base-Base interactions energy: -358.350 where: short stacking energy: -136.537 Base-Backbone interact. energy: -0.028 local terms energy: -139.633872 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -576.757475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.757475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.142656 (E_RNA) where: Base-Base interactions energy: -404.850 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.041 local terms energy: -172.251802 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -50.162 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: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -571.779206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.779206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.094413 (E_RNA) where: Base-Base interactions energy: -401.431 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.001 local terms energy: -170.661694 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -554.885008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.885008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.054927 (E_RNA) where: Base-Base interactions energy: -398.500 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.003 local terms energy: -156.551616 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -46.558 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: 250 Temperature: 1.050000 Total energy: -542.955794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.955794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.321784 (E_RNA) where: Base-Base interactions energy: -401.611 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.007 local terms energy: -141.704025 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -46.175 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: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -538.731282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.731282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.934939 (E_RNA) where: Base-Base interactions energy: -388.450 where: short stacking energy: -154.056 Base-Backbone interact. energy: -0.056 local terms energy: -150.429377 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -43.141 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: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -541.318403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.318403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.877603 (E_RNA) where: Base-Base interactions energy: -388.875 where: short stacking energy: -153.344 Base-Backbone interact. energy: -0.418 local terms energy: -152.584222 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -49.830 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: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -538.203101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.203101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.467606 (E_RNA) where: Base-Base interactions energy: -395.028 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.094 local terms energy: -143.345899 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -525.083873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.083873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.411182 (E_RNA) where: Base-Base interactions energy: -382.181 where: short stacking energy: -145.574 Base-Backbone interact. energy: 0.538 local terms energy: -143.768095 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -45.575 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: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -508.497279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.497279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.873210 (E_RNA) where: Base-Base interactions energy: -371.182 where: short stacking energy: -144.216 Base-Backbone interact. energy: -0.073 local terms energy: -137.618355 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -500.658007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.658007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.426758 (E_RNA) where: Base-Base interactions energy: -363.111 where: short stacking energy: -140.110 Base-Backbone interact. energy: -0.183 local terms energy: -138.132738 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -45.063 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: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -574.681818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.681818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.311016 (E_RNA) where: Base-Base interactions energy: -415.380 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.004 local terms energy: -159.926245 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -51.102 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: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -562.260957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.260957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.547432 (E_RNA) where: Base-Base interactions energy: -408.475 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.007 local terms energy: -154.065872 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -550.093595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.093595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.218825 (E_RNA) where: Base-Base interactions energy: -400.906 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.001 local terms energy: -150.201492 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -554.968925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.968925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.246173 (E_RNA) where: Base-Base interactions energy: -399.252 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.001 local terms energy: -155.992761 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -47.551 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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -539.751964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.751964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.759523 (E_RNA) where: Base-Base interactions energy: -395.297 where: short stacking energy: -155.904 Base-Backbone interact. energy: -0.005 local terms energy: -144.457681 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -528.691699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.691699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.324639 (E_RNA) where: Base-Base interactions energy: -380.801 where: short stacking energy: -151.698 Base-Backbone interact. energy: -0.010 local terms energy: -148.514097 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -45.234 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: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -534.764701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.764701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.163366 (E_RNA) where: Base-Base interactions energy: -397.053 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.297 local terms energy: -137.813699 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -521.079543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.079543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.179873 (E_RNA) where: Base-Base interactions energy: -378.637 where: short stacking energy: -145.465 Base-Backbone interact. energy: 3.139 local terms energy: -146.681345 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -41.790 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: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -521.397950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.397950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.652818 (E_RNA) where: Base-Base interactions energy: -381.992 where: short stacking energy: -151.448 Base-Backbone interact. energy: -0.313 local terms energy: -139.348046 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -507.319510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.319510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.757219 (E_RNA) where: Base-Base interactions energy: -365.789 where: short stacking energy: -148.606 Base-Backbone interact. energy: -0.588 local terms energy: -141.379938 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -46.174 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: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -575.610268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.610268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.684947 (E_RNA) where: Base-Base interactions energy: -412.710 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.001 local terms energy: -162.973879 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -50.594 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: 252 Temperature: 0.950000 Total energy: -556.244711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.244711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.360719 (E_RNA) where: Base-Base interactions energy: -399.682 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.000 local terms energy: -157.768835 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -556.387027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.387027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.870530 (E_RNA) where: Base-Base interactions energy: -405.835 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.001 local terms energy: -151.034427 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -47.133 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: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -548.116248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.116248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.391491 (E_RNA) where: Base-Base interactions energy: -389.078 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.003 local terms energy: -159.310456 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -548.588838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.588838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.889564 (E_RNA) where: Base-Base interactions energy: -390.791 where: short stacking energy: -157.175 Base-Backbone interact. energy: -0.002 local terms energy: -158.476762 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -525.480909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.480909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.738361 (E_RNA) where: Base-Base interactions energy: -382.420 where: short stacking energy: -147.494 Base-Backbone interact. energy: -0.714 local terms energy: -142.604594 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -44.713 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: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -535.335805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.335805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.815641 (E_RNA) where: Base-Base interactions energy: -384.659 where: short stacking energy: -151.219 Base-Backbone interact. energy: -0.003 local terms energy: -151.154136 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -527.485543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.485543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.037947 (E_RNA) where: Base-Base interactions energy: -380.356 where: short stacking energy: -151.478 Base-Backbone interact. energy: -0.000 local terms energy: -148.717828 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -504.470233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.470233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.173877 (E_RNA) where: Base-Base interactions energy: -371.276 where: short stacking energy: -140.695 Base-Backbone interact. energy: -0.118 local terms energy: -133.780410 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -514.344640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.344640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.619506 (E_RNA) where: Base-Base interactions energy: -376.822 where: short stacking energy: -142.073 Base-Backbone interact. energy: 0.218 local terms energy: -138.181155 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -575.397732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.397732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.926951 (E_RNA) where: Base-Base interactions energy: -409.709 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.093 local terms energy: -166.125035 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -52.054 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: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -568.569411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.569411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.709059 (E_RNA) where: Base-Base interactions energy: -410.178 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.239 local terms energy: -158.291527 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.914 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: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -564.129323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.129323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.234385 (E_RNA) where: Base-Base interactions energy: -416.630 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.003 local terms energy: -147.601815 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -48.352 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: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -543.644178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.644178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.938899 (E_RNA) where: Base-Base interactions energy: -389.305 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.014 local terms energy: -154.620450 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -541.553215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.553215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.095182 (E_RNA) where: Base-Base interactions energy: -382.524 where: short stacking energy: -155.361 Base-Backbone interact. energy: -0.077 local terms energy: -159.494021 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -48.902 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: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -543.657293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.657293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.195050 (E_RNA) where: Base-Base interactions energy: -406.519 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.002 local terms energy: -137.673542 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -48.838 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: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -516.967264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.967264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.119929 (E_RNA) where: Base-Base interactions energy: -370.092 where: short stacking energy: -144.926 Base-Backbone interact. energy: -0.011 local terms energy: -148.470659 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -511.212682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.212682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.893128 (E_RNA) where: Base-Base interactions energy: -386.394 where: short stacking energy: -156.465 Base-Backbone interact. energy: 1.803 local terms energy: -127.302446 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -44.378 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: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -517.305738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.305738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.457814 (E_RNA) where: Base-Base interactions energy: -378.905 where: short stacking energy: -137.005 Base-Backbone interact. energy: -0.247 local terms energy: -138.305423 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -43.935 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: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -492.971264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.971264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.506394 (E_RNA) where: Base-Base interactions energy: -356.557 where: short stacking energy: -133.057 Base-Backbone interact. energy: -0.094 local terms energy: -137.999278 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -585.041292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.041292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.133995 (E_RNA) where: Base-Base interactions energy: -415.744 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.001 local terms energy: -169.464332 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -576.844073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.844073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.088574 (E_RNA) where: Base-Base interactions energy: -415.171 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.289 local terms energy: -162.023144 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -549.458669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.458669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.641845 (E_RNA) where: Base-Base interactions energy: -399.512 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.232 local terms energy: -151.375975 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -546.767155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.767155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.874403 (E_RNA) where: Base-Base interactions energy: -387.252 where: short stacking energy: -150.969 Base-Backbone interact. energy: -0.001 local terms energy: -159.621055 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -538.332683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.332683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.720596 (E_RNA) where: Base-Base interactions energy: -385.169 where: short stacking energy: -153.048 Base-Backbone interact. energy: -0.007 local terms energy: -153.545127 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -533.753942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.753942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.047442 (E_RNA) where: Base-Base interactions energy: -382.413 where: short stacking energy: -152.288 Base-Backbone interact. energy: -0.002 local terms energy: -152.207100 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -527.986758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.986758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.346091 (E_RNA) where: Base-Base interactions energy: -378.716 where: short stacking energy: -147.409 Base-Backbone interact. energy: -0.027 local terms energy: -149.602768 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -44.917 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: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -512.215701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.215701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.658938 (E_RNA) where: Base-Base interactions energy: -374.310 where: short stacking energy: -146.682 Base-Backbone interact. energy: -0.026 local terms energy: -138.819773 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -516.106690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.106690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.953474 (E_RNA) where: Base-Base interactions energy: -382.409 where: short stacking energy: -148.778 Base-Backbone interact. energy: -0.030 local terms energy: -135.856042 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -502.704662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.704662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.237994 (E_RNA) where: Base-Base interactions energy: -363.005 where: short stacking energy: -139.567 Base-Backbone interact. energy: -0.031 local terms energy: -140.201478 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -574.336034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.336034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.384937 (E_RNA) where: Base-Base interactions energy: -404.924 where: short stacking energy: -154.368 Base-Backbone interact. energy: -0.042 local terms energy: -169.419046 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.698 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: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -562.941524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.941524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.719560 (E_RNA) where: Base-Base interactions energy: -404.443 where: short stacking energy: -158.068 Base-Backbone interact. energy: -0.126 local terms energy: -159.321932 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -562.144233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.144233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.435709 (E_RNA) where: Base-Base interactions energy: -408.449 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.004 local terms energy: -153.982449 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -554.851711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.851711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.064023 (E_RNA) where: Base-Base interactions energy: -401.260 where: short stacking energy: -157.423 Base-Backbone interact. energy: -0.025 local terms energy: -153.779242 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -49.683 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: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -545.293639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.293639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.431711 (E_RNA) where: Base-Base interactions energy: -386.966 where: short stacking energy: -151.272 Base-Backbone interact. energy: 2.077 local terms energy: -160.542057 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -47.943 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: 255 Temperature: 1.150000 Total energy: -527.315637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.315637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.609364 (E_RNA) where: Base-Base interactions energy: -385.913 where: short stacking energy: -145.445 Base-Backbone interact. energy: -0.267 local terms energy: -141.429577 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -43.917 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: 255 Temperature: 1.200000 Total energy: -528.482438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.482438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.607146 (E_RNA) where: Base-Base interactions energy: -388.084 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.022 local terms energy: -140.764173 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -507.423125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.423125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.433841 (E_RNA) where: Base-Base interactions energy: -374.111 where: short stacking energy: -141.744 Base-Backbone interact. energy: -0.263 local terms energy: -134.060017 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -45.139 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: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -501.092528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.092528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.446710 (E_RNA) where: Base-Base interactions energy: -368.094 where: short stacking energy: -142.257 Base-Backbone interact. energy: -0.026 local terms energy: -133.326649 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -513.340075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.340075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.331129 (E_RNA) where: Base-Base interactions energy: -369.003 where: short stacking energy: -144.256 Base-Backbone interact. energy: -0.100 local terms energy: -145.227804 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -575.287157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.287157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.609475 (E_RNA) where: Base-Base interactions energy: -413.045 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.001 local terms energy: -162.563309 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -50.856 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: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -567.405451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.405451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.784022 (E_RNA) where: Base-Base interactions energy: -401.940 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.144 local terms energy: -165.700455 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -556.181131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.181131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.786285 (E_RNA) where: Base-Base interactions energy: -394.540 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.059 local terms energy: -162.187159 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -550.953697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.953697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.163787 (E_RNA) where: Base-Base interactions energy: -397.839 where: short stacking energy: -158.617 Base-Backbone interact. energy: -0.001 local terms energy: -153.324066 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -544.238854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.238854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.475835 (E_RNA) where: Base-Base interactions energy: -398.704 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.044 local terms energy: -145.728265 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -524.885743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.885743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.368708 (E_RNA) where: Base-Base interactions energy: -387.883 where: short stacking energy: -147.571 Base-Backbone interact. energy: -0.201 local terms energy: -137.283964 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -41.621 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: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -519.880664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.880664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.317781 (E_RNA) where: Base-Base interactions energy: -382.386 where: short stacking energy: -149.565 Base-Backbone interact. energy: -0.159 local terms energy: -138.675696 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -509.724073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.724073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.059752 (E_RNA) where: Base-Base interactions energy: -382.539 where: short stacking energy: -146.975 Base-Backbone interact. energy: -0.006 local terms energy: -127.514806 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -503.860682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.860682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.603682 (E_RNA) where: Base-Base interactions energy: -369.839 where: short stacking energy: -148.276 Base-Backbone interact. energy: -0.021 local terms energy: -135.469472 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -502.753347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.753347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.330679 (E_RNA) where: Base-Base interactions energy: -361.301 where: short stacking energy: -141.485 Base-Backbone interact. energy: 0.089 local terms energy: -142.265281 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -573.867409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.867409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.115356 (E_RNA) where: Base-Base interactions energy: -408.427 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.010 local terms energy: -165.677696 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -49.304 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: 257 Temperature: 0.950000 Total energy: -566.057690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.057690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.240289 (E_RNA) where: Base-Base interactions energy: -399.880 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.001 local terms energy: -166.360007 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -49.585 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: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -556.946068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.946068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.077384 (E_RNA) where: Base-Base interactions energy: -402.381 where: short stacking energy: -155.983 Base-Backbone interact. energy: -0.034 local terms energy: -155.891481 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -560.343086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.343086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.605677 (E_RNA) where: Base-Base interactions energy: -395.380 where: short stacking energy: -156.407 Base-Backbone interact. energy: -0.002 local terms energy: -165.223727 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -534.649229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.649229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.896315 (E_RNA) where: Base-Base interactions energy: -387.130 where: short stacking energy: -152.126 Base-Backbone interact. energy: -0.027 local terms energy: -147.739211 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -45.603 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: 257 Temperature: 1.150000 Total energy: -519.084434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.084434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.201934 (E_RNA) where: Base-Base interactions energy: -371.199 where: short stacking energy: -136.248 Base-Backbone interact. energy: -0.183 local terms energy: -147.819904 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -518.565283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.565283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.050266 (E_RNA) where: Base-Base interactions energy: -386.710 where: short stacking energy: -146.423 Base-Backbone interact. energy: -0.027 local terms energy: -132.313486 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -531.838162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.838162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.097202 (E_RNA) where: Base-Base interactions energy: -380.811 where: short stacking energy: -147.525 Base-Backbone interact. energy: -0.062 local terms energy: -151.438310 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -506.006805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.006805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.375904 (E_RNA) where: Base-Base interactions energy: -365.530 where: short stacking energy: -142.165 Base-Backbone interact. energy: -0.028 local terms energy: -140.817671 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -45.385 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: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -499.112152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.112152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.086114 (E_RNA) where: Base-Base interactions energy: -369.963 where: short stacking energy: -140.037 Base-Backbone interact. energy: -0.028 local terms energy: -130.095100 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -44.746 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: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -574.578469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.578469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.810615 (E_RNA) where: Base-Base interactions energy: -406.956 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.002 local terms energy: -168.395272 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -571.824827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.824827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.094732 (E_RNA) where: Base-Base interactions energy: -408.509 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.043 local terms energy: -163.542535 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -48.442 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: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -558.884835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.884835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.393276 (E_RNA) where: Base-Base interactions energy: -403.005 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.096 local terms energy: -156.797732 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -558.909876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.909876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.237724 (E_RNA) where: Base-Base interactions energy: -402.964 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.008 local terms energy: -156.968745 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -537.355093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.355093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.551878 (E_RNA) where: Base-Base interactions energy: -390.527 where: short stacking energy: -147.860 Base-Backbone interact. energy: -0.020 local terms energy: -147.004787 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -45.655 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: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -550.981555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.981555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.059078 (E_RNA) where: Base-Base interactions energy: -399.279 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.001 local terms energy: -151.779100 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -48.211 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: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -526.592250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.592250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.157544 (E_RNA) where: Base-Base interactions energy: -385.240 where: short stacking energy: -147.621 Base-Backbone interact. energy: -0.080 local terms energy: -141.836651 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -505.565897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.565897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.135410 (E_RNA) where: Base-Base interactions energy: -370.818 where: short stacking energy: -141.254 Base-Backbone interact. energy: -0.013 local terms energy: -137.885315 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.581 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -519.849741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.849741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.064909 (E_RNA) where: Base-Base interactions energy: -374.532 where: short stacking energy: -129.445 Base-Backbone interact. energy: -0.306 local terms energy: -145.226388 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -40.762 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: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -516.964973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.964973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.069617 (E_RNA) where: Base-Base interactions energy: -384.784 where: short stacking energy: -144.890 Base-Backbone interact. energy: -0.052 local terms energy: -132.233528 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -46.475 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: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -583.040073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.040073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.346704 (E_RNA) where: Base-Base interactions energy: -416.231 where: short stacking energy: -172.775 Base-Backbone interact. energy: -0.016 local terms energy: -167.311415 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -559.710028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.710028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.146295 (E_RNA) where: Base-Base interactions energy: -402.612 where: short stacking energy: -159.955 Base-Backbone interact. energy: 1.507 local terms energy: -159.040485 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -48.790 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: 259 Temperature: 1.000000 Total energy: -562.711986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.711986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.051953 (E_RNA) where: Base-Base interactions energy: -400.292 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.008 local terms energy: -162.752693 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -48.916 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: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -555.696652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.696652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.149567 (E_RNA) where: Base-Base interactions energy: -396.126 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.005 local terms energy: -160.018479 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -47.231 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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -538.782333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.782333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.070919 (E_RNA) where: Base-Base interactions energy: -387.863 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.070 local terms energy: -151.317994 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -545.251314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.251314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.653889 (E_RNA) where: Base-Base interactions energy: -385.665 where: short stacking energy: -156.793 Base-Backbone interact. energy: -0.252 local terms energy: -159.736293 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -50.304 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: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -534.518420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.518420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.014982 (E_RNA) where: Base-Base interactions energy: -381.887 where: short stacking energy: -146.126 Base-Backbone interact. energy: -0.005 local terms energy: -153.379256 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -521.559126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.559126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.790392 (E_RNA) where: Base-Base interactions energy: -380.905 where: short stacking energy: -141.885 Base-Backbone interact. energy: -0.148 local terms energy: -140.737185 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -43.785 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: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -518.851191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.851191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.446059 (E_RNA) where: Base-Base interactions energy: -377.307 where: short stacking energy: -149.437 Base-Backbone interact. energy: 1.917 local terms energy: -145.262032 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -523.655314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.655314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.395867 (E_RNA) where: Base-Base interactions energy: -387.044 where: short stacking energy: -154.833 Base-Backbone interact. energy: -0.058 local terms energy: -137.368312 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -572.091003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.091003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.319835 (E_RNA) where: Base-Base interactions energy: -404.562 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.100 local terms energy: -167.658074 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -565.641578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.641578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.228602 (E_RNA) where: Base-Base interactions energy: -402.326 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.003 local terms energy: -163.898752 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -48.635 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: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -558.828318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.828318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.964772 (E_RNA) where: Base-Base interactions energy: -400.983 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.287 local terms energy: -157.695383 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -545.749732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.749732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.932215 (E_RNA) where: Base-Base interactions energy: -398.523 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.006 local terms energy: -147.403265 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -48.849 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: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -548.427039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.427039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.576528 (E_RNA) where: Base-Base interactions energy: -392.312 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.005 local terms energy: -156.259906 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -49.354 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: 260 Temperature: 1.150000 Total energy: -528.244351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.244351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.639174 (E_RNA) where: Base-Base interactions energy: -387.627 where: short stacking energy: -150.657 Base-Backbone interact. energy: 1.010 local terms energy: -142.616955 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -527.110914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.110914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.884222 (E_RNA) where: Base-Base interactions energy: -383.447 where: short stacking energy: -149.292 Base-Backbone interact. energy: -0.004 local terms energy: -144.433656 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -517.527418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.527418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.872819 (E_RNA) where: Base-Base interactions energy: -388.909 where: short stacking energy: -150.799 Base-Backbone interact. energy: -0.004 local terms energy: -128.959862 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -512.257880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.257880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.960602 (E_RNA) where: Base-Base interactions energy: -364.625 where: short stacking energy: -148.479 Base-Backbone interact. energy: -0.003 local terms energy: -151.134015 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.801 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -491.340767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.340767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.786939 (E_RNA) where: Base-Base interactions energy: -376.546 where: short stacking energy: -143.235 Base-Backbone interact. energy: -0.161 local terms energy: -116.242512 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -585.411454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.411454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.874541 (E_RNA) where: Base-Base interactions energy: -420.300 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.002 local terms energy: -165.572050 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -50.290 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: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -572.641491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.641491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.808896 (E_RNA) where: Base-Base interactions energy: -407.000 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.017 local terms energy: -165.896742 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.167 (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: 261 Temperature: 1.000000 Total energy: -570.906075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.906075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.517870 (E_RNA) where: Base-Base interactions energy: -414.456 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.013 local terms energy: -157.383391 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -552.233787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.233787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.687310 (E_RNA) where: Base-Base interactions energy: -395.985 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.053 local terms energy: -156.649267 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -538.018736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.018736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.261473 (E_RNA) where: Base-Base interactions energy: -387.405 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.115 local terms energy: -150.808495 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -536.407756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.407756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.950118 (E_RNA) where: Base-Base interactions energy: -389.736 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.000 local terms energy: -147.214304 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -45.280 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: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -516.611954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.611954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.075068 (E_RNA) where: Base-Base interactions energy: -372.165 where: short stacking energy: -139.868 Base-Backbone interact. energy: -0.052 local terms energy: -144.857965 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -43.339 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: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -509.542290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.542290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.620951 (E_RNA) where: Base-Base interactions energy: -370.247 where: short stacking energy: -140.655 Base-Backbone interact. energy: -0.178 local terms energy: -140.196368 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -44.378 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: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -507.502079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.502079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.153409 (E_RNA) where: Base-Base interactions energy: -369.505 where: short stacking energy: -145.116 Base-Backbone interact. energy: -0.018 local terms energy: -138.629840 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -517.338781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.338781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.413983 (E_RNA) where: Base-Base interactions energy: -375.103 where: short stacking energy: -140.470 Base-Backbone interact. energy: -0.002 local terms energy: -142.308121 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -576.411142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.411142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.593727 (E_RNA) where: Base-Base interactions energy: -414.586 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.124 local terms energy: -163.089419 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -564.236549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.236549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.338539 (E_RNA) where: Base-Base interactions energy: -405.594 where: short stacking energy: -153.134 Base-Backbone interact. energy: 0.798 local terms energy: -159.541994 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -45.306 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: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -561.954826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.954826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.310556 (E_RNA) where: Base-Base interactions energy: -407.428 where: short stacking energy: -168.107 Base-Backbone interact. energy: 0.037 local terms energy: -154.919761 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -50.287 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: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -546.588741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.588741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.804838 (E_RNA) where: Base-Base interactions energy: -393.641 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.576 local terms energy: -152.587706 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -553.962766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.962766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.289217 (E_RNA) where: Base-Base interactions energy: -384.892 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.303 local terms energy: -169.094915 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -543.903761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.903761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.993011 (E_RNA) where: Base-Base interactions energy: -403.671 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.026 local terms energy: -142.020952 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -517.848224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.848224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.242988 (E_RNA) where: Base-Base interactions energy: -379.075 where: short stacking energy: -145.015 Base-Backbone interact. energy: 0.859 local terms energy: -140.815798 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -529.976133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.976133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.663972 (E_RNA) where: Base-Base interactions energy: -388.604 where: short stacking energy: -151.976 Base-Backbone interact. energy: -0.049 local terms energy: -142.011070 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -513.217629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.217629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.713186 (E_RNA) where: Base-Base interactions energy: -370.045 where: short stacking energy: -150.668 Base-Backbone interact. energy: -0.006 local terms energy: -144.662328 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -508.393752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.393752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.576712 (E_RNA) where: Base-Base interactions energy: -364.110 where: short stacking energy: -137.671 Base-Backbone interact. energy: -0.075 local terms energy: -144.391523 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -43.299 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: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -569.279478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.279478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.694099 (E_RNA) where: Base-Base interactions energy: -405.192 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.009 local terms energy: -164.492802 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -564.011771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.011771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.183682 (E_RNA) where: Base-Base interactions energy: -404.528 where: short stacking energy: -154.838 Base-Backbone interact. energy: -0.002 local terms energy: -159.653206 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -48.279 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: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -561.116244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.116244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.345307 (E_RNA) where: Base-Base interactions energy: -398.816 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.414 local terms energy: -163.307862 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -544.231612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.231612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.550112 (E_RNA) where: Base-Base interactions energy: -394.744 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.292 local terms energy: -149.513456 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -45.469 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: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -543.425521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.425521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.630192 (E_RNA) where: Base-Base interactions energy: -398.052 where: short stacking energy: -159.570 Base-Backbone interact. energy: -0.302 local terms energy: -145.277062 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -542.156129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.156129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.544122 (E_RNA) where: Base-Base interactions energy: -394.468 where: short stacking energy: -153.950 Base-Backbone interact. energy: 1.884 local terms energy: -150.887608 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -521.588948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.588948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.044948 (E_RNA) where: Base-Base interactions energy: -381.097 where: short stacking energy: -147.362 Base-Backbone interact. energy: 0.356 local terms energy: -141.303114 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -514.409319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.409319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.593558 (E_RNA) where: Base-Base interactions energy: -376.422 where: short stacking energy: -146.104 Base-Backbone interact. energy: -0.044 local terms energy: -139.715124 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -523.474198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.474198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.784756 (E_RNA) where: Base-Base interactions energy: -372.931 where: short stacking energy: -145.832 Base-Backbone interact. energy: -0.016 local terms energy: -150.838243 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -504.334410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.334410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.618868 (E_RNA) where: Base-Base interactions energy: -369.661 where: short stacking energy: -140.128 Base-Backbone interact. energy: -0.252 local terms energy: -135.191099 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -557.550040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.550040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.609795 (E_RNA) where: Base-Base interactions energy: -403.672 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.105 local terms energy: -156.033556 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -570.537766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.537766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.601155 (E_RNA) where: Base-Base interactions energy: -410.404 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.004 local terms energy: -160.193522 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -50.922 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: 264 Temperature: 1.000000 Total energy: -562.822820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.822820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.132631 (E_RNA) where: Base-Base interactions energy: -402.256 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.039 local terms energy: -160.838178 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -549.308673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.308673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.486486 (E_RNA) where: Base-Base interactions energy: -400.049 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.004 local terms energy: -149.433942 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -527.511740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.511740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.002580 (E_RNA) where: Base-Base interactions energy: -375.286 where: short stacking energy: -141.590 Base-Backbone interact. energy: -0.066 local terms energy: -152.650067 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -535.821071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.821071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.504286 (E_RNA) where: Base-Base interactions energy: -387.802 where: short stacking energy: -151.425 Base-Backbone interact. energy: -0.022 local terms energy: -148.680876 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -520.131337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.131337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.015303 (E_RNA) where: Base-Base interactions energy: -377.735 where: short stacking energy: -145.801 Base-Backbone interact. energy: 0.273 local terms energy: -143.553217 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -524.783697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.783697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.948598 (E_RNA) where: Base-Base interactions energy: -379.737 where: short stacking energy: -142.851 Base-Backbone interact. energy: -0.164 local terms energy: -145.047522 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -42.254 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: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -520.025201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.025201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.553055 (E_RNA) where: Base-Base interactions energy: -366.135 where: short stacking energy: -144.904 Base-Backbone interact. energy: -0.002 local terms energy: -154.416272 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -498.814892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.814892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.422181 (E_RNA) where: Base-Base interactions energy: -363.557 where: short stacking energy: -145.227 Base-Backbone interact. energy: -0.013 local terms energy: -135.852166 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -575.311717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.311717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.479982 (E_RNA) where: Base-Base interactions energy: -407.849 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.014 local terms energy: -167.617590 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -571.116651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.116651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.266209 (E_RNA) where: Base-Base interactions energy: -413.285 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.003 local terms energy: -157.977652 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -566.746679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.746679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.871074 (E_RNA) where: Base-Base interactions energy: -403.068 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.156 local terms energy: -163.646763 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -47.343 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -542.623462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.623462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.982569 (E_RNA) where: Base-Base interactions energy: -403.307 where: short stacking energy: -152.627 Base-Backbone interact. energy: -0.005 local terms energy: -141.744257 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -541.091227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.091227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.812948 (E_RNA) where: Base-Base interactions energy: -389.947 where: short stacking energy: -151.150 Base-Backbone interact. energy: -0.092 local terms energy: -152.015678 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -533.821909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.821909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.311462 (E_RNA) where: Base-Base interactions energy: -394.011 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.003 local terms energy: -140.298168 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -45.411 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: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -529.416847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.416847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.683121 (E_RNA) where: Base-Base interactions energy: -377.714 where: short stacking energy: -149.596 Base-Backbone interact. energy: 0.979 local terms energy: -152.947304 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -517.633003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.633003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.937806 (E_RNA) where: Base-Base interactions energy: -382.022 where: short stacking energy: -148.889 Base-Backbone interact. energy: -0.034 local terms energy: -135.881538 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -45.788 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: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -511.609377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.609377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.205749 (E_RNA) where: Base-Base interactions energy: -368.739 where: short stacking energy: -146.731 Base-Backbone interact. energy: -0.427 local terms energy: -143.039053 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -511.313640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.313640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.735797 (E_RNA) where: Base-Base interactions energy: -374.611 where: short stacking energy: -143.721 Base-Backbone interact. energy: 0.400 local terms energy: -137.524524 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -574.413279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.413279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.529407 (E_RNA) where: Base-Base interactions energy: -406.927 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.012 local terms energy: -167.590298 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -47.850 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: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -562.795025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.795025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.083021 (E_RNA) where: Base-Base interactions energy: -406.376 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.006 local terms energy: -156.700624 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -48.532 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: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -560.019962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.019962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.282435 (E_RNA) where: Base-Base interactions energy: -416.155 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.012 local terms energy: -144.287527 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -547.966855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.966855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.232805 (E_RNA) where: Base-Base interactions energy: -398.556 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.440 local terms energy: -149.435935 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -545.829903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.829903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.494825 (E_RNA) where: Base-Base interactions energy: -392.044 where: short stacking energy: -155.306 Base-Backbone interact. energy: -0.054 local terms energy: -154.397123 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -541.747504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.747504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.254895 (E_RNA) where: Base-Base interactions energy: -391.435 where: short stacking energy: -153.228 Base-Backbone interact. energy: -0.001 local terms energy: -151.499022 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -527.430361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.430361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.822094 (E_RNA) where: Base-Base interactions energy: -379.971 where: short stacking energy: -149.219 Base-Backbone interact. energy: -0.034 local terms energy: -147.816349 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -516.938143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.938143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.149106 (E_RNA) where: Base-Base interactions energy: -387.818 where: short stacking energy: -149.787 Base-Backbone interact. energy: -0.002 local terms energy: -129.329262 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -41.693 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: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -521.335896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.335896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.828063 (E_RNA) where: Base-Base interactions energy: -373.661 where: short stacking energy: -142.481 Base-Backbone interact. energy: -0.679 local terms energy: -147.488422 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -482.035461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.035461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.500697 (E_RNA) where: Base-Base interactions energy: -355.577 where: short stacking energy: -141.862 Base-Backbone interact. energy: -0.017 local terms energy: -128.924187 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -570.935734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.935734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.160744 (E_RNA) where: Base-Base interactions energy: -404.488 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.275 local terms energy: -166.836219 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -572.170475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.170475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.391767 (E_RNA) where: Base-Base interactions energy: -406.286 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.175 local terms energy: -166.996360 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -565.525292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.525292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.810859 (E_RNA) where: Base-Base interactions energy: -404.521 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.243 local terms energy: -161.047218 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -551.249700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.249700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.735759 (E_RNA) where: Base-Base interactions energy: -392.521 where: short stacking energy: -151.050 Base-Backbone interact. energy: -0.014 local terms energy: -159.200671 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -535.058492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.058492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.581314 (E_RNA) where: Base-Base interactions energy: -394.022 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.057 local terms energy: -145.366882 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.865 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -532.757921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.757921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.103323 (E_RNA) where: Base-Base interactions energy: -376.609 where: short stacking energy: -150.147 Base-Backbone interact. energy: -0.630 local terms energy: -156.198802 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -516.873638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.873638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.728187 (E_RNA) where: Base-Base interactions energy: -371.163 where: short stacking energy: -146.284 Base-Backbone interact. energy: 3.641 local terms energy: -150.205979 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -526.182276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.182276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.515529 (E_RNA) where: Base-Base interactions energy: -376.336 where: short stacking energy: -142.869 Base-Backbone interact. energy: -0.006 local terms energy: -150.173253 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -48.790 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: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -510.850166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.850166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.192292 (E_RNA) where: Base-Base interactions energy: -380.962 where: short stacking energy: -148.365 Base-Backbone interact. energy: -0.020 local terms energy: -130.211047 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -502.401016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.401016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.589217 (E_RNA) where: Base-Base interactions energy: -373.412 where: short stacking energy: -145.782 Base-Backbone interact. energy: -0.284 local terms energy: -131.596386 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.703 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -575.120182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.120182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.258075 (E_RNA) where: Base-Base interactions energy: -403.189 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.239 local terms energy: -171.829385 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -53.123 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: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -565.009183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.009183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.506253 (E_RNA) where: Base-Base interactions energy: -404.360 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.021 local terms energy: -161.125557 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -558.831311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.831311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.941582 (E_RNA) where: Base-Base interactions energy: -403.323 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.276 local terms energy: -155.342951 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -49.754 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: 268 Temperature: 1.050000 Total energy: -545.580226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.580226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.650782 (E_RNA) where: Base-Base interactions energy: -384.026 where: short stacking energy: -152.328 Base-Backbone interact. energy: -0.003 local terms energy: -162.621877 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -533.855711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.855711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.235454 (E_RNA) where: Base-Base interactions energy: -388.796 where: short stacking energy: -149.676 Base-Backbone interact. energy: 0.140 local terms energy: -145.671886 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -546.208229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.208229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.451819 (E_RNA) where: Base-Base interactions energy: -404.398 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.027 local terms energy: -142.146558 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -534.167372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.167372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.676387 (E_RNA) where: Base-Base interactions energy: -386.285 where: short stacking energy: -149.232 Base-Backbone interact. energy: -0.002 local terms energy: -149.479569 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -510.325074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.325074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.738599 (E_RNA) where: Base-Base interactions energy: -372.579 where: short stacking energy: -149.060 Base-Backbone interact. energy: 1.512 local terms energy: -139.671104 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -514.523494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.523494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.017415 (E_RNA) where: Base-Base interactions energy: -381.108 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.000 local terms energy: -133.909409 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -44.208 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: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -501.889124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.889124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.318820 (E_RNA) where: Base-Base interactions energy: -375.327 where: short stacking energy: -143.570 Base-Backbone interact. energy: -0.091 local terms energy: -126.899978 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -570.406125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.406125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.580969 (E_RNA) where: Base-Base interactions energy: -409.231 where: short stacking energy: -159.307 Base-Backbone interact. energy: -0.004 local terms energy: -161.346248 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -571.679235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.679235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.867144 (E_RNA) where: Base-Base interactions energy: -408.417 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.010 local terms energy: -163.439747 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -49.336 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: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -557.377813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.377813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.828074 (E_RNA) where: Base-Base interactions energy: -405.928 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.041 local terms energy: -151.859139 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -50.234 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: 269 Temperature: 1.050000 Total energy: -557.861372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.861372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.968360 (E_RNA) where: Base-Base interactions energy: -408.722 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.015 local terms energy: -149.231890 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -541.514517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.514517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.088760 (E_RNA) where: Base-Base interactions energy: -386.930 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.040 local terms energy: -155.118975 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -44.585 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: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -550.416282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.416282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.673678 (E_RNA) where: Base-Base interactions energy: -403.625 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.024 local terms energy: -148.608579 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -524.312169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.312169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.741157 (E_RNA) where: Base-Base interactions energy: -375.407 where: short stacking energy: -146.778 Base-Backbone interact. energy: -0.372 local terms energy: -148.962543 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -44.706 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: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -526.274682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.274682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.483754 (E_RNA) where: Base-Base interactions energy: -384.449 where: short stacking energy: -150.441 Base-Backbone interact. energy: -0.012 local terms energy: -142.023003 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -46.378 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: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -502.973655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.973655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.298513 (E_RNA) where: Base-Base interactions energy: -376.432 where: short stacking energy: -147.582 Base-Backbone interact. energy: -0.322 local terms energy: -126.544785 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -494.849589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.849589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.540050 (E_RNA) where: Base-Base interactions energy: -363.789 where: short stacking energy: -141.558 Base-Backbone interact. energy: -0.217 local terms energy: -134.808956 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -573.487523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.487523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.630257 (E_RNA) where: Base-Base interactions energy: -421.269 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.003 local terms energy: -152.358127 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -572.155643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.155643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.313767 (E_RNA) where: Base-Base interactions energy: -407.088 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.005 local terms energy: -165.220890 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -556.313065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.313065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.423317 (E_RNA) where: Base-Base interactions energy: -398.415 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.035 local terms energy: -157.972796 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -49.063 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: 270 Temperature: 1.050000 Total energy: -558.527746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.527746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.039057 (E_RNA) where: Base-Base interactions energy: -396.380 where: short stacking energy: -156.324 Base-Backbone interact. energy: -0.004 local terms energy: -162.655596 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -47.159 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: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -532.233804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.233804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.509485 (E_RNA) where: Base-Base interactions energy: -390.197 where: short stacking energy: -152.852 Base-Backbone interact. energy: 1.542 local terms energy: -143.854634 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -44.710 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: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -540.074114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.074114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.374604 (E_RNA) where: Base-Base interactions energy: -389.799 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.019 local terms energy: -150.578283 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -523.550055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.550055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.730088 (E_RNA) where: Base-Base interactions energy: -386.913 where: short stacking energy: -145.417 Base-Backbone interact. energy: -0.001 local terms energy: -136.816665 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -515.701801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.701801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.218011 (E_RNA) where: Base-Base interactions energy: -366.263 where: short stacking energy: -146.813 Base-Backbone interact. energy: -0.244 local terms energy: -150.129705 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -521.168346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.168346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.982126 (E_RNA) where: Base-Base interactions energy: -375.883 where: short stacking energy: -147.780 Base-Backbone interact. energy: -0.257 local terms energy: -146.273309 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -495.904067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.904067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.331578 (E_RNA) where: Base-Base interactions energy: -371.056 where: short stacking energy: -137.044 Base-Backbone interact. energy: -0.317 local terms energy: -124.958631 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -42.657 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: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -579.091152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.091152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.230194 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.003 local terms energy: -162.382729 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -567.736991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.736991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.058442 (E_RNA) where: Base-Base interactions energy: -402.688 where: short stacking energy: -158.915 Base-Backbone interact. energy: -0.001 local terms energy: -165.369475 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -49.673 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: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -563.844384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.844384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.241191 (E_RNA) where: Base-Base interactions energy: -406.043 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.011 local terms energy: -158.187358 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -544.927027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.927027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.171906 (E_RNA) where: Base-Base interactions energy: -393.483 where: short stacking energy: -157.024 Base-Backbone interact. energy: -0.636 local terms energy: -152.115271 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -538.435542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.435542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.014096 (E_RNA) where: Base-Base interactions energy: -390.450 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.051 local terms energy: -149.726234 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -529.800104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.800104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.011799 (E_RNA) where: Base-Base interactions energy: -392.123 where: short stacking energy: -149.417 Base-Backbone interact. energy: -0.071 local terms energy: -138.260979 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -514.625403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.625403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.969634 (E_RNA) where: Base-Base interactions energy: -379.697 where: short stacking energy: -150.079 Base-Backbone interact. energy: -0.048 local terms energy: -135.224566 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -45.876 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: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -520.415132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.415132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.624492 (E_RNA) where: Base-Base interactions energy: -373.277 where: short stacking energy: -143.660 Base-Backbone interact. energy: -0.070 local terms energy: -147.423359 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -518.600385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.600385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.087359 (E_RNA) where: Base-Base interactions energy: -373.802 where: short stacking energy: -142.732 Base-Backbone interact. energy: -0.056 local terms energy: -145.229740 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -46.804 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: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -520.430439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.430439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.723449 (E_RNA) where: Base-Base interactions energy: -370.741 where: short stacking energy: -144.681 Base-Backbone interact. energy: -0.004 local terms energy: -149.978419 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -573.632393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.632393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.887261 (E_RNA) where: Base-Base interactions energy: -410.747 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.027 local terms energy: -163.114006 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -568.573988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.573988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.635342 (E_RNA) where: Base-Base interactions energy: -410.360 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.008 local terms energy: -158.267911 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -559.824934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.824934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.849875 (E_RNA) where: Base-Base interactions energy: -403.726 where: short stacking energy: -155.462 Base-Backbone interact. energy: -0.014 local terms energy: -156.110009 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -541.018232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.018232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.696169 (E_RNA) where: Base-Base interactions energy: -402.054 where: short stacking energy: -157.012 Base-Backbone interact. energy: -0.281 local terms energy: -139.626713 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -538.496988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.496988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.824143 (E_RNA) where: Base-Base interactions energy: -389.079 where: short stacking energy: -148.675 Base-Backbone interact. energy: -0.008 local terms energy: -149.737181 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -530.316209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.316209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.975203 (E_RNA) where: Base-Base interactions energy: -375.836 where: short stacking energy: -148.801 Base-Backbone interact. energy: -0.006 local terms energy: -155.132669 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -523.685007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.685007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.336061 (E_RNA) where: Base-Base interactions energy: -377.266 where: short stacking energy: -154.811 Base-Backbone interact. energy: -0.242 local terms energy: -148.157793 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -512.572667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.572667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.171765 (E_RNA) where: Base-Base interactions energy: -373.872 where: short stacking energy: -142.524 Base-Backbone interact. energy: -0.009 local terms energy: -140.378298 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -505.186650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.186650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.005684 (E_RNA) where: Base-Base interactions energy: -372.715 where: short stacking energy: -149.775 Base-Backbone interact. energy: -0.003 local terms energy: -133.287507 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -505.395955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.395955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.658495 (E_RNA) where: Base-Base interactions energy: -366.340 where: short stacking energy: -136.534 Base-Backbone interact. energy: -0.114 local terms energy: -140.042222 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -583.552981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.552981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.769880 (E_RNA) where: Base-Base interactions energy: -416.162 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.003 local terms energy: -167.604601 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -50.511 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: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -569.307627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.307627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.698772 (E_RNA) where: Base-Base interactions energy: -406.584 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.042 local terms energy: -163.072990 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -48.695 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: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -560.260094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.260094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.773844 (E_RNA) where: Base-Base interactions energy: -400.413 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.000 local terms energy: -160.360096 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -48.819 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: 273 Temperature: 1.050000 Total energy: -546.576327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.576327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.195810 (E_RNA) where: Base-Base interactions energy: -391.448 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.021 local terms energy: -155.726295 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -48.067 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: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -539.465157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.465157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.615307 (E_RNA) where: Base-Base interactions energy: -384.028 where: short stacking energy: -152.454 Base-Backbone interact. energy: -0.095 local terms energy: -156.501903 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -531.287787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.287787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.401169 (E_RNA) where: Base-Base interactions energy: -377.456 where: short stacking energy: -150.391 Base-Backbone interact. energy: -0.004 local terms energy: -154.940333 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -48.710 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: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -528.600255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.600255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.062218 (E_RNA) where: Base-Base interactions energy: -389.084 where: short stacking energy: -152.092 Base-Backbone interact. energy: -0.592 local terms energy: -141.595228 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -518.828408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.828408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.968465 (E_RNA) where: Base-Base interactions energy: -379.384 where: short stacking energy: -147.615 Base-Backbone interact. energy: -0.049 local terms energy: -139.535618 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -516.263837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.263837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.320490 (E_RNA) where: Base-Base interactions energy: -375.538 where: short stacking energy: -147.601 Base-Backbone interact. energy: -0.003 local terms energy: -141.780392 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -509.054020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.054020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.992448 (E_RNA) where: Base-Base interactions energy: -371.509 where: short stacking energy: -145.521 Base-Backbone interact. energy: -0.197 local terms energy: -138.579525 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -569.379472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.379472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.543585 (E_RNA) where: Base-Base interactions energy: -411.620 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.001 local terms energy: -157.922497 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -46.998 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: 274 Temperature: 0.950000 Total energy: -564.291160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.291160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.552906 (E_RNA) where: Base-Base interactions energy: -398.737 where: short stacking energy: -157.271 Base-Backbone interact. energy: -0.045 local terms energy: -165.770714 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -50.175 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: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -565.950146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.950146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.406110 (E_RNA) where: Base-Base interactions energy: -399.363 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.003 local terms energy: -167.039663 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -561.856643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.856643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.141920 (E_RNA) where: Base-Base interactions energy: -401.212 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.002 local terms energy: -160.928153 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -49.602 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: 274 Temperature: 1.100000 Total energy: -542.658152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.658152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.113785 (E_RNA) where: Base-Base interactions energy: -390.157 where: short stacking energy: -149.674 Base-Backbone interact. energy: 0.141 local terms energy: -153.097931 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -47.337 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: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -527.552701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.552701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.314235 (E_RNA) where: Base-Base interactions energy: -388.071 where: short stacking energy: -151.698 Base-Backbone interact. energy: 2.664 local terms energy: -142.906756 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -47.369 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: 274 Temperature: 1.200000 Total energy: -530.064956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.064956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.247729 (E_RNA) where: Base-Base interactions energy: -392.838 where: short stacking energy: -153.748 Base-Backbone interact. energy: -0.063 local terms energy: -137.346810 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -528.500739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.500739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.033369 (E_RNA) where: Base-Base interactions energy: -398.707 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.116 local terms energy: -130.209630 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -511.884671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.884671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.512701 (E_RNA) where: Base-Base interactions energy: -365.094 where: short stacking energy: -139.125 Base-Backbone interact. energy: -0.000 local terms energy: -148.423585 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -509.200565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.200565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.885108 (E_RNA) where: Base-Base interactions energy: -364.136 where: short stacking energy: -141.822 Base-Backbone interact. energy: -0.352 local terms energy: -145.397050 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -575.754724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.754724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.014465 (E_RNA) where: Base-Base interactions energy: -416.278 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.001 local terms energy: -159.735836 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -48.733 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: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -570.383070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.383070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.606511 (E_RNA) where: Base-Base interactions energy: -405.910 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.002 local terms energy: -165.695095 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 1.223 (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: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -560.791550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.791550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.281739 (E_RNA) where: Base-Base interactions energy: -404.552 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.000 local terms energy: -158.203115 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -545.961446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.961446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.530797 (E_RNA) where: Base-Base interactions energy: -385.937 where: short stacking energy: -150.671 Base-Backbone interact. energy: -0.005 local terms energy: -160.588959 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -548.230078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.230078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.938037 (E_RNA) where: Base-Base interactions energy: -397.133 where: short stacking energy: -157.015 Base-Backbone interact. energy: -0.002 local terms energy: -151.802604 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -529.245212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.245212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.741277 (E_RNA) where: Base-Base interactions energy: -385.577 where: short stacking energy: -149.269 Base-Backbone interact. energy: -0.005 local terms energy: -144.228640 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -525.010531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.010531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.284476 (E_RNA) where: Base-Base interactions energy: -378.569 where: short stacking energy: -150.133 Base-Backbone interact. energy: -0.025 local terms energy: -146.690450 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -513.013581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.013581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.429986 (E_RNA) where: Base-Base interactions energy: -369.542 where: short stacking energy: -141.756 Base-Backbone interact. energy: -0.093 local terms energy: -143.795100 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -521.215735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.215735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.561798 (E_RNA) where: Base-Base interactions energy: -379.421 where: short stacking energy: -151.677 Base-Backbone interact. energy: -0.362 local terms energy: -143.329768 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -508.725356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.725356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.981049 (E_RNA) where: Base-Base interactions energy: -371.288 where: short stacking energy: -145.051 Base-Backbone interact. energy: 0.071 local terms energy: -138.377701 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -574.651791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.651791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.465819 (E_RNA) where: Base-Base interactions energy: -414.035 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.002 local terms energy: -161.429280 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -568.248885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.248885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.267418 (E_RNA) where: Base-Base interactions energy: -415.748 where: short stacking energy: -166.085 Base-Backbone interact. energy: -0.009 local terms energy: -153.759605 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -563.537126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.537126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.854042 (E_RNA) where: Base-Base interactions energy: -397.615 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.002 local terms energy: -166.237277 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -554.757370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.757370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.118595 (E_RNA) where: Base-Base interactions energy: -392.304 where: short stacking energy: -155.624 Base-Backbone interact. energy: -0.457 local terms energy: -162.357656 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -538.580385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.580385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.783484 (E_RNA) where: Base-Base interactions energy: -395.382 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.010 local terms energy: -143.391786 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -534.621377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.621377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.814942 (E_RNA) where: Base-Base interactions energy: -383.381 where: short stacking energy: -145.129 Base-Backbone interact. energy: -0.060 local terms energy: -151.373529 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -536.498087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.498087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.803047 (E_RNA) where: Base-Base interactions energy: -386.874 where: short stacking energy: -152.644 Base-Backbone interact. energy: -0.154 local terms energy: -149.775569 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -48.888 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: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -532.299654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.299654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.932344 (E_RNA) where: Base-Base interactions energy: -376.669 where: short stacking energy: -143.800 Base-Backbone interact. energy: -0.101 local terms energy: -157.614437 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -517.533847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.533847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.708956 (E_RNA) where: Base-Base interactions energy: -386.908 where: short stacking energy: -151.807 Base-Backbone interact. energy: -0.226 local terms energy: -130.575474 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -45.145 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: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -506.465965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.465965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.943563 (E_RNA) where: Base-Base interactions energy: -372.637 where: short stacking energy: -145.580 Base-Backbone interact. energy: -0.161 local terms energy: -134.145503 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -568.813807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.813807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.211952 (E_RNA) where: Base-Base interactions energy: -412.618 where: short stacking energy: -162.563 Base-Backbone interact. energy: -0.001 local terms energy: -156.593089 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -564.804992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.804992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.989664 (E_RNA) where: Base-Base interactions energy: -402.811 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.005 local terms energy: -162.706578 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -557.994162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.994162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.188103 (E_RNA) where: Base-Base interactions energy: -396.822 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.002 local terms energy: -163.762851 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -550.020510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.020510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.481705 (E_RNA) where: Base-Base interactions energy: -388.368 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.164 local terms energy: -162.941200 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -530.945837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.945837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.400573 (E_RNA) where: Base-Base interactions energy: -391.298 where: short stacking energy: -155.739 Base-Backbone interact. energy: -0.001 local terms energy: -140.587978 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -531.963607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.963607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.268195 (E_RNA) where: Base-Base interactions energy: -386.377 where: short stacking energy: -154.988 Base-Backbone interact. energy: -0.154 local terms energy: -145.736794 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -527.406866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.406866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.631778 (E_RNA) where: Base-Base interactions energy: -389.415 where: short stacking energy: -149.893 Base-Backbone interact. energy: 0.668 local terms energy: -138.884773 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -44.551 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: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -506.939507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.939507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.487432 (E_RNA) where: Base-Base interactions energy: -373.834 where: short stacking energy: -148.475 Base-Backbone interact. energy: -0.054 local terms energy: -134.056680 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -507.206377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.206377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.607048 (E_RNA) where: Base-Base interactions energy: -371.106 where: short stacking energy: -138.864 Base-Backbone interact. energy: 0.596 local terms energy: -137.763493 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -508.386802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.386802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.635951 (E_RNA) where: Base-Base interactions energy: -376.409 where: short stacking energy: -147.672 Base-Backbone interact. energy: -0.421 local terms energy: -132.514043 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -573.511319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.511319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.517283 (E_RNA) where: Base-Base interactions energy: -407.135 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.244 local terms energy: -168.285341 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -574.258976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.258976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.558362 (E_RNA) where: Base-Base interactions energy: -422.001 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.004 local terms energy: -152.554209 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -567.636184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.636184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.073387 (E_RNA) where: Base-Base interactions energy: -405.669 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.362 local terms energy: -164.829028 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.786 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -545.696881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.696881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.786801 (E_RNA) where: Base-Base interactions energy: -395.867 where: short stacking energy: -149.734 Base-Backbone interact. energy: -0.059 local terms energy: -149.861252 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -531.414557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.414557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.873201 (E_RNA) where: Base-Base interactions energy: -381.473 where: short stacking energy: -150.776 Base-Backbone interact. energy: -0.074 local terms energy: -150.326875 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -531.203802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.203802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.430172 (E_RNA) where: Base-Base interactions energy: -382.437 where: short stacking energy: -148.652 Base-Backbone interact. energy: -0.728 local terms energy: -148.265170 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -45.599 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: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -522.523953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.523953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.851478 (E_RNA) where: Base-Base interactions energy: -381.032 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.011 local terms energy: -142.534537 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.328 (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: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -525.804390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.804390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.156578 (E_RNA) where: Base-Base interactions energy: -376.150 where: short stacking energy: -147.935 Base-Backbone interact. energy: -0.078 local terms energy: -150.219793 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -504.113131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.113131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.324294 (E_RNA) where: Base-Base interactions energy: -366.956 where: short stacking energy: -139.016 Base-Backbone interact. energy: -0.317 local terms energy: -138.684192 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -503.687349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.687349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.469320 (E_RNA) where: Base-Base interactions energy: -351.774 where: short stacking energy: -132.231 Base-Backbone interact. energy: -0.003 local terms energy: -152.692144 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -42.218 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: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -576.192518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.192518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.525482 (E_RNA) where: Base-Base interactions energy: -409.672 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.054 local terms energy: -166.798930 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -570.828254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.828254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.433955 (E_RNA) where: Base-Base interactions energy: -401.745 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.575 local terms energy: -169.113979 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -52.496 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: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -556.194649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.194649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.405744 (E_RNA) where: Base-Base interactions energy: -399.095 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.157 local terms energy: -157.153135 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -47.289 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: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -548.266388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.266388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.383814 (E_RNA) where: Base-Base interactions energy: -389.767 where: short stacking energy: -153.514 Base-Backbone interact. energy: -0.005 local terms energy: -158.611948 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -47.927 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: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -544.732040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.732040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.902197 (E_RNA) where: Base-Base interactions energy: -394.337 where: short stacking energy: -154.428 Base-Backbone interact. energy: -0.001 local terms energy: -150.564541 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -532.021642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.021642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.317072 (E_RNA) where: Base-Base interactions energy: -391.295 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.027 local terms energy: -142.557245 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -527.464260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.464260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.801998 (E_RNA) where: Base-Base interactions energy: -399.590 where: short stacking energy: -154.383 Base-Backbone interact. energy: -0.008 local terms energy: -128.204788 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -514.899121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.899121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.394402 (E_RNA) where: Base-Base interactions energy: -366.554 where: short stacking energy: -141.811 Base-Backbone interact. energy: -0.304 local terms energy: -150.715003 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -526.834415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.834415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.393830 (E_RNA) where: Base-Base interactions energy: -381.061 where: short stacking energy: -152.518 Base-Backbone interact. energy: -0.348 local terms energy: -145.984846 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -496.801228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.801228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.807791 (E_RNA) where: Base-Base interactions energy: -364.449 where: short stacking energy: -137.132 Base-Backbone interact. energy: -0.174 local terms energy: -134.085999 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -572.748477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.748477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.091606 (E_RNA) where: Base-Base interactions energy: -405.395 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.033 local terms energy: -167.663750 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -49.941 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: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -569.037666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.037666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.127534 (E_RNA) where: Base-Base interactions energy: -406.199 where: short stacking energy: -153.244 Base-Backbone interact. energy: -0.119 local terms energy: -163.006507 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -550.303701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.303701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.775380 (E_RNA) where: Base-Base interactions energy: -391.355 where: short stacking energy: -152.713 Base-Backbone interact. energy: -0.009 local terms energy: -159.410618 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -554.687261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.687261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.267593 (E_RNA) where: Base-Base interactions energy: -402.536 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.238 local terms energy: -152.493407 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -546.601782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.601782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.145489 (E_RNA) where: Base-Base interactions energy: -401.536 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.001 local terms energy: -145.608762 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -48.366 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: 280 Temperature: 1.150000 Total energy: -529.061672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.061672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.475249 (E_RNA) where: Base-Base interactions energy: -389.588 where: short stacking energy: -152.006 Base-Backbone interact. energy: -0.043 local terms energy: -139.844038 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -545.933262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.933262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.590857 (E_RNA) where: Base-Base interactions energy: -391.377 where: short stacking energy: -154.814 Base-Backbone interact. energy: -0.022 local terms energy: -155.545897 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -525.379380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.379380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.664780 (E_RNA) where: Base-Base interactions energy: -380.899 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.167 local terms energy: -144.855793 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -514.114072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.114072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.459481 (E_RNA) where: Base-Base interactions energy: -376.292 where: short stacking energy: -142.381 Base-Backbone interact. energy: -0.001 local terms energy: -140.320211 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -485.708518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.708518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.501279 (E_RNA) where: Base-Base interactions energy: -357.235 where: short stacking energy: -143.717 Base-Backbone interact. energy: -0.004 local terms energy: -129.638511 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -571.170455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.170455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.318220 (E_RNA) where: Base-Base interactions energy: -406.203 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.155 local terms energy: -164.959740 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -576.714268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.714268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.885520 (E_RNA) where: Base-Base interactions energy: -409.932 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.010 local terms energy: -167.023898 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -556.005274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.005274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.303166 (E_RNA) where: Base-Base interactions energy: -396.906 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.343 local terms energy: -159.053779 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -47.863 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: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -552.820910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.820910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.150717 (E_RNA) where: Base-Base interactions energy: -399.072 where: short stacking energy: -157.444 Base-Backbone interact. energy: -0.240 local terms energy: -153.838924 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -47.051 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: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -551.487525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.487525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.963873 (E_RNA) where: Base-Base interactions energy: -395.460 where: short stacking energy: -154.939 Base-Backbone interact. energy: -0.288 local terms energy: -156.215399 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -541.409479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.409479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.671260 (E_RNA) where: Base-Base interactions energy: -396.022 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.164 local terms energy: -145.485466 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -50.052 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: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -528.829787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.829787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.088078 (E_RNA) where: Base-Base interactions energy: -387.495 where: short stacking energy: -150.459 Base-Backbone interact. energy: -0.016 local terms energy: -141.576836 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -528.072875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.072875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.081667 (E_RNA) where: Base-Base interactions energy: -381.903 where: short stacking energy: -146.654 Base-Backbone interact. energy: 2.139 local terms energy: -149.318505 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -45.525 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: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -510.938917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.938917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.096215 (E_RNA) where: Base-Base interactions energy: -364.206 where: short stacking energy: -133.308 Base-Backbone interact. energy: -0.174 local terms energy: -146.715722 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -46.297 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: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -515.983873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.983873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.218869 (E_RNA) where: Base-Base interactions energy: -377.256 where: short stacking energy: -147.192 Base-Backbone interact. energy: -0.004 local terms energy: -138.958274 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -46.782 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: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -576.185202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.185202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.361318 (E_RNA) where: Base-Base interactions energy: -417.248 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.002 local terms energy: -162.291452 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -574.149858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.149858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.749186 (E_RNA) where: Base-Base interactions energy: -408.377 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.008 local terms energy: -166.685297 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -557.026337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.026337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.068572 (E_RNA) where: Base-Base interactions energy: -396.347 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.631 local terms energy: -160.201609 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -546.894451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.894451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.191270 (E_RNA) where: Base-Base interactions energy: -397.330 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.021 local terms energy: -151.539976 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -545.805687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.805687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.941239 (E_RNA) where: Base-Base interactions energy: -405.748 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.127 local terms energy: -140.066202 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -529.987195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.987195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.291340 (E_RNA) where: Base-Base interactions energy: -387.606 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.047 local terms energy: -142.638119 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -528.734052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.734052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.783784 (E_RNA) where: Base-Base interactions energy: -383.113 where: short stacking energy: -148.451 Base-Backbone interact. energy: -0.052 local terms energy: -146.024360 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -514.510949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.510949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.217863 (E_RNA) where: Base-Base interactions energy: -368.965 where: short stacking energy: -140.577 Base-Backbone interact. energy: -0.068 local terms energy: -146.183899 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -502.478056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.478056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.536846 (E_RNA) where: Base-Base interactions energy: -363.326 where: short stacking energy: -137.596 Base-Backbone interact. energy: -0.046 local terms energy: -140.179775 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -513.966964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.966964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.056674 (E_RNA) where: Base-Base interactions energy: -380.667 where: short stacking energy: -147.788 Base-Backbone interact. energy: -0.011 local terms energy: -133.378783 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -42.148 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: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -573.233739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.233739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.550164 (E_RNA) where: Base-Base interactions energy: -402.668 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.157 local terms energy: -172.876854 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -559.609723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.609723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.653444 (E_RNA) where: Base-Base interactions energy: -399.355 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.001 local terms energy: -160.297219 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -560.360670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.360670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.480401 (E_RNA) where: Base-Base interactions energy: -400.480 where: short stacking energy: -160.110 Base-Backbone interact. energy: -0.016 local terms energy: -160.983818 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -566.118301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.118301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.340398 (E_RNA) where: Base-Base interactions energy: -407.146 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.004 local terms energy: -159.846158 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -542.214501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.214501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.444025 (E_RNA) where: Base-Base interactions energy: -390.772 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.001 local terms energy: -151.671365 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -46.723 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: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -537.923446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.923446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.509455 (E_RNA) where: Base-Base interactions energy: -390.096 where: short stacking energy: -156.212 Base-Backbone interact. energy: -0.005 local terms energy: -148.422720 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.586 (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: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -535.660159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.660159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.024959 (E_RNA) where: Base-Base interactions energy: -400.045 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.002 local terms energy: -136.977972 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -44.555 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: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -517.188859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.188859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.508433 (E_RNA) where: Base-Base interactions energy: -383.731 where: short stacking energy: -152.258 Base-Backbone interact. energy: -0.052 local terms energy: -135.042278 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -511.726116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.726116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.934340 (E_RNA) where: Base-Base interactions energy: -371.697 where: short stacking energy: -142.802 Base-Backbone interact. energy: -0.307 local terms energy: -139.930536 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -46.980 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: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -502.710254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.710254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.602206 (E_RNA) where: Base-Base interactions energy: -374.336 where: short stacking energy: -150.788 Base-Backbone interact. energy: -0.049 local terms energy: -129.217402 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -571.081504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.081504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.220712 (E_RNA) where: Base-Base interactions energy: -407.320 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.003 local terms energy: -163.897721 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -564.741812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.741812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.186259 (E_RNA) where: Base-Base interactions energy: -400.827 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.070 local terms energy: -164.659594 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -559.838879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.838879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.092816 (E_RNA) where: Base-Base interactions energy: -403.001 where: short stacking energy: -160.332 Base-Backbone interact. energy: -0.166 local terms energy: -158.108513 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -547.218399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.218399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.884668 (E_RNA) where: Base-Base interactions energy: -390.917 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.138 local terms energy: -156.829218 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -43.938 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: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -534.404317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.404317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.094621 (E_RNA) where: Base-Base interactions energy: -387.775 where: short stacking energy: -153.608 Base-Backbone interact. energy: -0.106 local terms energy: -147.213036 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -44.442 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: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -546.915012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.915012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.190109 (E_RNA) where: Base-Base interactions energy: -400.987 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.002 local terms energy: -146.201079 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -45.407 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: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -531.294387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.294387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.398461 (E_RNA) where: Base-Base interactions energy: -384.645 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.212 local terms energy: -146.541193 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -46.210 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: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -514.429368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.429368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.508673 (E_RNA) where: Base-Base interactions energy: -379.925 where: short stacking energy: -143.548 Base-Backbone interact. energy: -1.142 local terms energy: -133.804381 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -522.851555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.851555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.219176 (E_RNA) where: Base-Base interactions energy: -382.132 where: short stacking energy: -147.923 Base-Backbone interact. energy: -0.008 local terms energy: -141.079497 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -43.946 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: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -484.222099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.222099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.569180 (E_RNA) where: Base-Base interactions energy: -377.899 where: short stacking energy: -141.951 Base-Backbone interact. energy: -0.147 local terms energy: -110.020568 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.497 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -567.759657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.759657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.975578 (E_RNA) where: Base-Base interactions energy: -405.057 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.239 local terms energy: -162.940951 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -565.801893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.801893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.830601 (E_RNA) where: Base-Base interactions energy: -406.650 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.031 local terms energy: -159.571197 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -556.885979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.885979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.027504 (E_RNA) where: Base-Base interactions energy: -404.579 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.001 local terms energy: -152.447351 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -546.188726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.188726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.691594 (E_RNA) where: Base-Base interactions energy: -392.314 where: short stacking energy: -153.304 Base-Backbone interact. energy: -0.898 local terms energy: -153.479600 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -542.382365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.382365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.083298 (E_RNA) where: Base-Base interactions energy: -383.070 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.589 local terms energy: -159.424767 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -532.476379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.476379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.823874 (E_RNA) where: Base-Base interactions energy: -383.735 where: short stacking energy: -144.238 Base-Backbone interact. energy: -0.019 local terms energy: -149.069886 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -522.735960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.735960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.071245 (E_RNA) where: Base-Base interactions energy: -375.417 where: short stacking energy: -148.812 Base-Backbone interact. energy: -0.267 local terms energy: -147.387309 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -43.878 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: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -502.075272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.075272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.699582 (E_RNA) where: Base-Base interactions energy: -371.718 where: short stacking energy: -145.357 Base-Backbone interact. energy: -0.004 local terms energy: -130.978177 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -41.687 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: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -516.796110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.796110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.898636 (E_RNA) where: Base-Base interactions energy: -381.764 where: short stacking energy: -145.753 Base-Backbone interact. energy: -0.004 local terms energy: -135.130244 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -45.059 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: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -478.226556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.226556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.325673 (E_RNA) where: Base-Base interactions energy: -348.053 where: short stacking energy: -129.824 Base-Backbone interact. energy: -0.440 local terms energy: -131.303689 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -575.235706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.235706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.442702 (E_RNA) where: Base-Base interactions energy: -413.695 where: short stacking energy: -167.508 Base-Backbone interact. energy: -0.002 local terms energy: -161.745750 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -571.470149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.470149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.772337 (E_RNA) where: Base-Base interactions energy: -406.487 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.001 local terms energy: -165.283710 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -50.590 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: 286 Temperature: 1.000000 Total energy: -561.909896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.909896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.110434 (E_RNA) where: Base-Base interactions energy: -399.295 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.330 local terms energy: -162.484994 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -556.229992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.229992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.039759 (E_RNA) where: Base-Base interactions energy: -397.016 where: short stacking energy: -159.357 Base-Backbone interact. energy: -0.001 local terms energy: -160.022854 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -534.947404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.947404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.633970 (E_RNA) where: Base-Base interactions energy: -390.586 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.285 local terms energy: -144.763387 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -535.821236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.821236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.521902 (E_RNA) where: Base-Base interactions energy: -380.212 where: short stacking energy: -149.801 Base-Backbone interact. energy: -0.010 local terms energy: -156.299862 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -524.642831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.642831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.040295 (E_RNA) where: Base-Base interactions energy: -386.741 where: short stacking energy: -150.434 Base-Backbone interact. energy: -0.008 local terms energy: -138.291615 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -44.271 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: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -528.520056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.520056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.814944 (E_RNA) where: Base-Base interactions energy: -389.613 where: short stacking energy: -151.733 Base-Backbone interact. energy: -0.602 local terms energy: -139.010164 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -504.269433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.269433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.285123 (E_RNA) where: Base-Base interactions energy: -362.927 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.133 local terms energy: -142.571119 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -450.807157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.807157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.690010 (E_RNA) where: Base-Base interactions energy: -323.761 where: short stacking energy: -125.360 Base-Backbone interact. energy: 3.380 local terms energy: -131.489018 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -568.470852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.470852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.890265 (E_RNA) where: Base-Base interactions energy: -403.881 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.480 local terms energy: -164.529068 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -565.354813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.354813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.400657 (E_RNA) where: Base-Base interactions energy: -396.568 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.164 local terms energy: -169.669406 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -563.695257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.695257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.881733 (E_RNA) where: Base-Base interactions energy: -408.803 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.007 local terms energy: -156.443173 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -547.085599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.085599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.233005 (E_RNA) where: Base-Base interactions energy: -395.547 where: short stacking energy: -155.487 Base-Backbone interact. energy: -0.156 local terms energy: -151.529292 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -44.200 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: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -539.425325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.425325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.645449 (E_RNA) where: Base-Base interactions energy: -389.747 where: short stacking energy: -150.796 Base-Backbone interact. energy: -0.003 local terms energy: -149.895459 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -534.682406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.682406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.285287 (E_RNA) where: Base-Base interactions energy: -386.498 where: short stacking energy: -157.401 Base-Backbone interact. energy: -0.024 local terms energy: -148.763868 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -531.881259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.881259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.110379 (E_RNA) where: Base-Base interactions energy: -387.005 where: short stacking energy: -146.385 Base-Backbone interact. energy: -0.016 local terms energy: -145.089806 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -46.596 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: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -536.959022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.959022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.466755 (E_RNA) where: Base-Base interactions energy: -390.431 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.470 local terms energy: -146.565958 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -508.705591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.705591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.157185 (E_RNA) where: Base-Base interactions energy: -375.666 where: short stacking energy: -138.266 Base-Backbone interact. energy: -0.003 local terms energy: -133.606960 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -474.008403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.008403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.255313 (E_RNA) where: Base-Base interactions energy: -352.674 where: short stacking energy: -133.617 Base-Backbone interact. energy: -0.102 local terms energy: -121.479298 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -43.426 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: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -580.596855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.596855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.981137 (E_RNA) where: Base-Base interactions energy: -415.436 where: short stacking energy: -168.672 Base-Backbone interact. energy: -0.289 local terms energy: -165.256123 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -567.539744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.539744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.892755 (E_RNA) where: Base-Base interactions energy: -409.900 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.001 local terms energy: -157.992030 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -50.453 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: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -554.066476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.066476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.460879 (E_RNA) where: Base-Base interactions energy: -396.065 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.003 local terms energy: -158.393451 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -47.044 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: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -549.979349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.979349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.205428 (E_RNA) where: Base-Base interactions energy: -401.422 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.003 local terms energy: -148.780541 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -46.220 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: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -539.874846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.874846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.966201 (E_RNA) where: Base-Base interactions energy: -394.516 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.216 local terms energy: -145.234152 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -47.975 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: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -530.290366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.290366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.842747 (E_RNA) where: Base-Base interactions energy: -383.005 where: short stacking energy: -142.301 Base-Backbone interact. energy: -0.099 local terms energy: -147.738820 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -532.510093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.510093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.031912 (E_RNA) where: Base-Base interactions energy: -381.215 where: short stacking energy: -148.843 Base-Backbone interact. energy: -0.279 local terms energy: -151.537532 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -45.282 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: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -512.630502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.630502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.922034 (E_RNA) where: Base-Base interactions energy: -375.613 where: short stacking energy: -148.844 Base-Backbone interact. energy: 1.810 local terms energy: -143.171974 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -489.992094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.992094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.554231 (E_RNA) where: Base-Base interactions energy: -362.735 where: short stacking energy: -144.856 Base-Backbone interact. energy: -0.190 local terms energy: -127.628797 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -46.656 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: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -504.622516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.622516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.975838 (E_RNA) where: Base-Base interactions energy: -365.750 where: short stacking energy: -144.458 Base-Backbone interact. energy: -0.002 local terms energy: -141.749863 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.526 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -574.414723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.414723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.659628 (E_RNA) where: Base-Base interactions energy: -402.487 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.057 local terms energy: -172.115842 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -51.863 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: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -558.246369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.246369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.479423 (E_RNA) where: Base-Base interactions energy: -400.333 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.084 local terms energy: -158.062764 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -47.478 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: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -563.167781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.167781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.329243 (E_RNA) where: Base-Base interactions energy: -405.231 where: short stacking energy: -153.796 Base-Backbone interact. energy: -0.008 local terms energy: -158.089710 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.302 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: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -557.380114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.380114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.620156 (E_RNA) where: Base-Base interactions energy: -396.730 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.003 local terms energy: -160.887142 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -534.171311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.171311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.494873 (E_RNA) where: Base-Base interactions energy: -389.159 where: short stacking energy: -149.974 Base-Backbone interact. energy: -0.067 local terms energy: -145.269343 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -46.404 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: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -531.688710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.688710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.053614 (E_RNA) where: Base-Base interactions energy: -385.620 where: short stacking energy: -149.945 Base-Backbone interact. energy: -0.005 local terms energy: -146.428689 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -530.492287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.492287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.265257 (E_RNA) where: Base-Base interactions energy: -383.968 where: short stacking energy: -150.660 Base-Backbone interact. energy: -0.089 local terms energy: -147.208180 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -527.300606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.300606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.715528 (E_RNA) where: Base-Base interactions energy: -382.849 where: short stacking energy: -148.226 Base-Backbone interact. energy: -0.099 local terms energy: -144.767331 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -492.235900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.235900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.478103 (E_RNA) where: Base-Base interactions energy: -374.763 where: short stacking energy: -142.449 Base-Backbone interact. energy: -0.013 local terms energy: -117.702351 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -12.064 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -42.011 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: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -496.948243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.948243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.276367 (E_RNA) where: Base-Base interactions energy: -373.663 where: short stacking energy: -143.993 Base-Backbone interact. energy: -0.227 local terms energy: -123.440417 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.328 (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: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -574.501626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.501626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.827576 (E_RNA) where: Base-Base interactions energy: -413.181 where: short stacking energy: -171.041 Base-Backbone interact. energy: -0.053 local terms energy: -161.593575 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -558.606560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.606560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.997651 (E_RNA) where: Base-Base interactions energy: -410.231 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.028 local terms energy: -148.739322 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -50.659 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: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -569.820984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.820984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.979259 (E_RNA) where: Base-Base interactions energy: -409.942 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.010 local terms energy: -160.027274 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -49.530 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: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -554.244803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.244803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.396411 (E_RNA) where: Base-Base interactions energy: -406.895 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.008 local terms energy: -148.443861 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -542.131871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.131871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.424034 (E_RNA) where: Base-Base interactions energy: -392.969 where: short stacking energy: -154.171 Base-Backbone interact. energy: -0.007 local terms energy: -149.448553 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -46.398 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: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -523.269433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.269433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.755959 (E_RNA) where: Base-Base interactions energy: -379.724 where: short stacking energy: -148.102 Base-Backbone interact. energy: -0.123 local terms energy: -143.908439 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -42.511 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: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -496.430462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.430462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.313452 (E_RNA) where: Base-Base interactions energy: -372.213 where: short stacking energy: -138.389 Base-Backbone interact. energy: -0.723 local terms energy: -125.965832 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -522.832230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.832230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.314782 (E_RNA) where: Base-Base interactions energy: -379.866 where: short stacking energy: -145.951 Base-Backbone interact. energy: -0.112 local terms energy: -143.337342 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -41.854 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: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -533.933151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.933151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.502881 (E_RNA) where: Base-Base interactions energy: -384.951 where: short stacking energy: -151.118 Base-Backbone interact. energy: -0.002 local terms energy: -149.550355 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -506.871516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.871516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.196552 (E_RNA) where: Base-Base interactions energy: -370.267 where: short stacking energy: -147.642 Base-Backbone interact. energy: -0.003 local terms energy: -136.926029 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -43.662 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: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -569.577746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.577746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.928184 (E_RNA) where: Base-Base interactions energy: -417.791 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.001 local terms energy: -152.136730 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -49.818 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: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -568.783545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.783545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.968403 (E_RNA) where: Base-Base interactions energy: -410.678 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.001 local terms energy: -158.289514 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -49.737 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: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -553.145147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.145147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.530580 (E_RNA) where: Base-Base interactions energy: -400.919 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.006 local terms energy: -152.605370 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -537.181815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.181815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.349782 (E_RNA) where: Base-Base interactions energy: -392.064 where: short stacking energy: -151.660 Base-Backbone interact. energy: -0.001 local terms energy: -145.284841 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -47.022 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: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -540.699741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.699741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.188310 (E_RNA) where: Base-Base interactions energy: -385.564 where: short stacking energy: -153.456 Base-Backbone interact. energy: -0.001 local terms energy: -157.817537 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -538.935274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.935274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.419521 (E_RNA) where: Base-Base interactions energy: -394.239 where: short stacking energy: -159.862 Base-Backbone interact. energy: -0.035 local terms energy: -145.145639 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -524.033618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.033618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.242651 (E_RNA) where: Base-Base interactions energy: -390.015 where: short stacking energy: -152.445 Base-Backbone interact. energy: -0.414 local terms energy: -133.813076 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -528.815596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.815596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.142487 (E_RNA) where: Base-Base interactions energy: -380.617 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.058 local terms energy: -148.468042 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -43.977 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: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -516.579312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.579312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.017347 (E_RNA) where: Base-Base interactions energy: -368.502 where: short stacking energy: -139.732 Base-Backbone interact. energy: -0.005 local terms energy: -148.510294 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -42.670 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: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -495.961820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.961820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.264639 (E_RNA) where: Base-Base interactions energy: -364.030 where: short stacking energy: -134.826 Base-Backbone interact. energy: -0.068 local terms energy: -132.166449 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -46.722 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: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -567.899603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.899603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.963056 (E_RNA) where: Base-Base interactions energy: -411.735 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.156 local terms energy: -156.071175 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -568.980251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.980251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.173082 (E_RNA) where: Base-Base interactions energy: -407.050 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.001 local terms energy: -162.122516 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -50.364 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: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -553.798933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.798933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.047401 (E_RNA) where: Base-Base interactions energy: -393.461 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.010 local terms energy: -160.576357 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -45.738 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: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -542.601358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.601358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.138649 (E_RNA) where: Base-Base interactions energy: -393.761 where: short stacking energy: -150.770 Base-Backbone interact. energy: -0.053 local terms energy: -149.324014 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -48.578 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: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -542.544765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.544765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.970139 (E_RNA) where: Base-Base interactions energy: -390.420 where: short stacking energy: -154.269 Base-Backbone interact. energy: 1.561 local terms energy: -154.110959 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -50.367 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: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -524.771441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.771441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.437078 (E_RNA) where: Base-Base interactions energy: -374.102 where: short stacking energy: -140.019 Base-Backbone interact. energy: -0.318 local terms energy: -151.524628 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -530.383559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.383559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.808821 (E_RNA) where: Base-Base interactions energy: -382.765 where: short stacking energy: -149.083 Base-Backbone interact. energy: -0.001 local terms energy: -148.043202 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -44.943 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: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -517.820477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.820477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.882650 (E_RNA) where: Base-Base interactions energy: -375.240 where: short stacking energy: -143.484 Base-Backbone interact. energy: -0.097 local terms energy: -142.545272 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -42.398 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: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -499.680863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.680863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.541030 (E_RNA) where: Base-Base interactions energy: -371.159 where: short stacking energy: -137.388 Base-Backbone interact. energy: -0.327 local terms energy: -129.054600 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -512.849006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.849006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.141468 (E_RNA) where: Base-Base interactions energy: -376.905 where: short stacking energy: -147.102 Base-Backbone interact. energy: -0.003 local terms energy: -136.233255 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -569.771042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.771042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.002527 (E_RNA) where: Base-Base interactions energy: -406.718 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.001 local terms energy: -163.283258 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -48.256 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: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -568.636297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.636297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.725187 (E_RNA) where: Base-Base interactions energy: -411.853 where: short stacking energy: -160.350 Base-Backbone interact. energy: -0.123 local terms energy: -156.749409 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -556.829569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.829569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.092607 (E_RNA) where: Base-Base interactions energy: -408.602 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.001 local terms energy: -148.977664 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -544.933135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.933135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.128072 (E_RNA) where: Base-Base interactions energy: -387.213 where: short stacking energy: -152.492 Base-Backbone interact. energy: -0.633 local terms energy: -157.281519 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -48.170 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: 293 Temperature: 1.100000 Total energy: -540.522535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.522535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.022741 (E_RNA) where: Base-Base interactions energy: -377.722 where: short stacking energy: -149.236 Base-Backbone interact. energy: -0.005 local terms energy: -163.296187 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -47.087 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: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -528.381789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.381789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.974361 (E_RNA) where: Base-Base interactions energy: -379.580 where: short stacking energy: -147.335 Base-Backbone interact. energy: -0.335 local terms energy: -149.059254 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -46.734 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: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -521.471929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.471929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.594166 (E_RNA) where: Base-Base interactions energy: -379.617 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.281 local terms energy: -142.997720 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -519.076500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.076500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.597408 (E_RNA) where: Base-Base interactions energy: -370.803 where: short stacking energy: -139.585 Base-Backbone interact. energy: -0.001 local terms energy: -148.793173 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -499.281808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.281808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.577824 (E_RNA) where: Base-Base interactions energy: -373.453 where: short stacking energy: -146.757 Base-Backbone interact. energy: -0.003 local terms energy: -126.122132 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -516.727389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.727389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.906585 (E_RNA) where: Base-Base interactions energy: -382.352 where: short stacking energy: -146.066 Base-Backbone interact. energy: 0.043 local terms energy: -134.597601 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -11.088 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -45.058 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: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -575.319787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.319787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.625075 (E_RNA) where: Base-Base interactions energy: -408.115 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.043 local terms energy: -167.466948 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -51.341 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: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -573.141419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.141419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.468468 (E_RNA) where: Base-Base interactions energy: -413.321 where: short stacking energy: -167.920 Base-Backbone interact. energy: -0.071 local terms energy: -160.076729 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -49.111 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: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -556.869655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.869655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.032632 (E_RNA) where: Base-Base interactions energy: -406.987 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.034 local terms energy: -151.871896 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.861 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -550.722284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.722284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.128455 (E_RNA) where: Base-Base interactions energy: -396.754 where: short stacking energy: -151.195 Base-Backbone interact. energy: -0.048 local terms energy: -155.438523 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -549.204864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.204864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.682490 (E_RNA) where: Base-Base interactions energy: -387.898 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.006 local terms energy: -161.778627 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -46.788 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: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -525.332761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.332761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.557755 (E_RNA) where: Base-Base interactions energy: -383.531 where: short stacking energy: -148.648 Base-Backbone interact. energy: -0.399 local terms energy: -141.627414 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -530.957524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.957524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.554525 (E_RNA) where: Base-Base interactions energy: -387.978 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.001 local terms energy: -143.575683 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -47.739 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: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -511.350042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.350042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.825350 (E_RNA) where: Base-Base interactions energy: -366.080 where: short stacking energy: -138.511 Base-Backbone interact. energy: -0.431 local terms energy: -146.805966 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -501.178139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.178139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.295894 (E_RNA) where: Base-Base interactions energy: -367.809 where: short stacking energy: -135.437 Base-Backbone interact. energy: -0.003 local terms energy: -133.484303 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -39.633 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: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -513.137369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.137369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.193350 (E_RNA) where: Base-Base interactions energy: -380.263 where: short stacking energy: -149.055 Base-Backbone interact. energy: -0.007 local terms energy: -132.923458 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -575.125672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.125672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.329522 (E_RNA) where: Base-Base interactions energy: -408.818 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.281 local terms energy: -166.231165 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -569.373419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.373419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.479804 (E_RNA) where: Base-Base interactions energy: -405.841 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.056 local terms energy: -163.582328 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -561.917375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.917375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.523843 (E_RNA) where: Base-Base interactions energy: -405.878 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.090 local terms energy: -156.556232 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -49.878 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: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -542.720330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.720330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.138781 (E_RNA) where: Base-Base interactions energy: -394.107 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.004 local terms energy: -150.149895 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -553.535596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.535596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.580723 (E_RNA) where: Base-Base interactions energy: -400.680 where: short stacking energy: -159.883 Base-Backbone interact. energy: -0.162 local terms energy: -152.739192 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -545.454575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.454575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.772466 (E_RNA) where: Base-Base interactions energy: -393.576 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.174 local terms energy: -152.553019 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -525.465286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.465286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.944155 (E_RNA) where: Base-Base interactions energy: -377.470 where: short stacking energy: -150.615 Base-Backbone interact. energy: -0.107 local terms energy: -148.367008 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -519.596784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.596784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.081062 (E_RNA) where: Base-Base interactions energy: -383.917 where: short stacking energy: -149.828 Base-Backbone interact. energy: -0.026 local terms energy: -138.423763 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -504.328224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.328224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.548872 (E_RNA) where: Base-Base interactions energy: -368.091 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.074 local terms energy: -137.383662 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -506.345827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.345827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.720240 (E_RNA) where: Base-Base interactions energy: -373.461 where: short stacking energy: -140.015 Base-Backbone interact. energy: -0.029 local terms energy: -133.229988 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -572.129707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.129707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.285519 (E_RNA) where: Base-Base interactions energy: -414.125 where: short stacking energy: -169.481 Base-Backbone interact. energy: -0.017 local terms energy: -158.761347 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -570.432553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.022251 (E_RNA) where: Base-Base interactions energy: -409.011 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.002 local terms energy: -162.008943 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -559.841757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.841757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.065307 (E_RNA) where: Base-Base interactions energy: -408.056 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.000 local terms energy: -152.008497 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -48.970 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: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -538.941167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.941167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.544713 (E_RNA) where: Base-Base interactions energy: -386.348 where: short stacking energy: -148.053 Base-Backbone interact. energy: 0.207 local terms energy: -154.076769 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -546.914325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.914325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.979384 (E_RNA) where: Base-Base interactions energy: -399.360 where: short stacking energy: -157.845 Base-Backbone interact. energy: -0.025 local terms energy: -147.594212 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -48.595 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: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -537.286022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.286022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.536100 (E_RNA) where: Base-Base interactions energy: -398.934 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.158 local terms energy: -138.443745 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -520.184680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.184680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.879246 (E_RNA) where: Base-Base interactions energy: -378.671 where: short stacking energy: -146.390 Base-Backbone interact. energy: -0.005 local terms energy: -142.202797 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -45.340 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: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -523.472220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.472220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.777259 (E_RNA) where: Base-Base interactions energy: -381.091 where: short stacking energy: -144.709 Base-Backbone interact. energy: -0.050 local terms energy: -142.636123 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -42.128 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: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -502.452897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.452897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.326773 (E_RNA) where: Base-Base interactions energy: -362.170 where: short stacking energy: -140.442 Base-Backbone interact. energy: -0.080 local terms energy: -141.357562 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.874 (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: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -504.047815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.047815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.763713 (E_RNA) where: Base-Base interactions energy: -366.847 where: short stacking energy: -144.117 Base-Backbone interact. energy: -0.052 local terms energy: -139.798593 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.934 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -580.814179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.814179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.004654 (E_RNA) where: Base-Base interactions energy: -420.137 where: short stacking energy: -171.416 Base-Backbone interact. energy: -0.124 local terms energy: -160.743168 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -51.374 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: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -569.282786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.282786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.453005 (E_RNA) where: Base-Base interactions energy: -402.648 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.829 local terms energy: -165.976006 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -51.388 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: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -549.975527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.975527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.173212 (E_RNA) where: Base-Base interactions energy: -393.367 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.110 local terms energy: -158.268683 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -558.675925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.675925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.794789 (E_RNA) where: Base-Base interactions energy: -400.225 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.044 local terms energy: -158.525941 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -537.846493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.846493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.033243 (E_RNA) where: Base-Base interactions energy: -391.182 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.046 local terms energy: -151.389041 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.584 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -531.532204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.532204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.813747 (E_RNA) where: Base-Base interactions energy: -391.844 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.010 local terms energy: -139.959011 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -46.467 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: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -522.988356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.988356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.682987 (E_RNA) where: Base-Base interactions energy: -382.044 where: short stacking energy: -150.923 Base-Backbone interact. energy: -0.049 local terms energy: -142.920405 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -513.116329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.116329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.681979 (E_RNA) where: Base-Base interactions energy: -369.748 where: short stacking energy: -143.761 Base-Backbone interact. energy: -0.034 local terms energy: -143.900613 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -44.087 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: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -502.786277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.786277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.275081 (E_RNA) where: Base-Base interactions energy: -360.937 where: short stacking energy: -138.985 Base-Backbone interact. energy: -0.146 local terms energy: -142.192170 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -505.441325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.441325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.086981 (E_RNA) where: Base-Base interactions energy: -368.546 where: short stacking energy: -137.980 Base-Backbone interact. energy: -0.136 local terms energy: -139.180888 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -577.566433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.566433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.978864 (E_RNA) where: Base-Base interactions energy: -409.792 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.146 local terms energy: -168.041640 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -50.742 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: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -566.580377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.580377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.801815 (E_RNA) where: Base-Base interactions energy: -409.027 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.018 local terms energy: -157.756813 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -558.452298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.452298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.566237 (E_RNA) where: Base-Base interactions energy: -400.613 where: short stacking energy: -157.599 Base-Backbone interact. energy: -0.004 local terms energy: -157.949854 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -48.436 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: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -544.923240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.923240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.436500 (E_RNA) where: Base-Base interactions energy: -388.209 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.002 local terms energy: -157.225427 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -549.623525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.623525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.077601 (E_RNA) where: Base-Base interactions energy: -407.059 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.002 local terms energy: -144.133955 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -525.879944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.879944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.137562 (E_RNA) where: Base-Base interactions energy: -377.714 where: short stacking energy: -140.460 Base-Backbone interact. energy: -0.147 local terms energy: -148.276850 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -44.488 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: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -520.459003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.459003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.944952 (E_RNA) where: Base-Base interactions energy: -380.305 where: short stacking energy: -143.869 Base-Backbone interact. energy: -0.003 local terms energy: -140.637157 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -509.394818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.394818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.934808 (E_RNA) where: Base-Base interactions energy: -375.634 where: short stacking energy: -142.416 Base-Backbone interact. energy: -0.043 local terms energy: -134.841062 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -515.739349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.739349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.527138 (E_RNA) where: Base-Base interactions energy: -369.347 where: short stacking energy: -135.884 Base-Backbone interact. energy: -0.005 local terms energy: -147.175664 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -46.644 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: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -501.821493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.821493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.114581 (E_RNA) where: Base-Base interactions energy: -370.148 where: short stacking energy: -142.535 Base-Backbone interact. energy: -0.290 local terms energy: -132.518600 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -571.576896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.810154 (E_RNA) where: Base-Base interactions energy: -407.236 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.054 local terms energy: -164.520315 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -49.813 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: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -570.315076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.315076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.720099 (E_RNA) where: Base-Base interactions energy: -401.052 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.016 local terms energy: -169.651948 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -49.557 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: 299 Temperature: 1.000000 Total energy: -560.120946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.120946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.334777 (E_RNA) where: Base-Base interactions energy: -398.989 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.042 local terms energy: -161.304297 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -46.362 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: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -552.912190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.912190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.139807 (E_RNA) where: Base-Base interactions energy: -401.350 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.038 local terms energy: -161.146180 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -544.941443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.941443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.488187 (E_RNA) where: Base-Base interactions energy: -391.777 where: short stacking energy: -154.138 Base-Backbone interact. energy: -0.003 local terms energy: -154.189322 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -539.744972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.744972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.183546 (E_RNA) where: Base-Base interactions energy: -387.569 where: short stacking energy: -152.974 Base-Backbone interact. energy: -0.003 local terms energy: -152.612311 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -45.723 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: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -519.113340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.113340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.570811 (E_RNA) where: Base-Base interactions energy: -371.638 where: short stacking energy: -142.433 Base-Backbone interact. energy: -0.005 local terms energy: -147.927826 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -524.821405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.821405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.289958 (E_RNA) where: Base-Base interactions energy: -377.213 where: short stacking energy: -143.470 Base-Backbone interact. energy: -0.292 local terms energy: -147.784780 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -518.267717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.267717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.034213 (E_RNA) where: Base-Base interactions energy: -371.215 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.001 local terms energy: -148.415919 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -508.739635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.739635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.245351 (E_RNA) where: Base-Base interactions energy: -377.912 where: short stacking energy: -147.671 Base-Backbone interact. energy: -0.008 local terms energy: -132.317424 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -578.411769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.411769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.427570 (E_RNA) where: Base-Base interactions energy: -412.398 where: short stacking energy: -172.629 Base-Backbone interact. energy: -0.001 local terms energy: -166.028201 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -49.845 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: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -577.029927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.029927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.232445 (E_RNA) where: Base-Base interactions energy: -408.354 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.027 local terms energy: -168.851618 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -49.955 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: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -560.530020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.530020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.764808 (E_RNA) where: Base-Base interactions energy: -391.129 where: short stacking energy: -156.312 Base-Backbone interact. energy: -0.257 local terms energy: -169.377975 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -52.257 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: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -555.380742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.380742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.790035 (E_RNA) where: Base-Base interactions energy: -400.946 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.413 local terms energy: -154.430789 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -554.290816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.290816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.605193 (E_RNA) where: Base-Base interactions energy: -391.942 where: short stacking energy: -154.044 Base-Backbone interact. energy: -0.001 local terms energy: -162.662527 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -48.000 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: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -533.656799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.656799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.154359 (E_RNA) where: Base-Base interactions energy: -383.333 where: short stacking energy: -146.829 Base-Backbone interact. energy: -0.038 local terms energy: -150.783571 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -524.353823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.353823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.808723 (E_RNA) where: Base-Base interactions energy: -375.946 where: short stacking energy: -151.444 Base-Backbone interact. energy: -0.003 local terms energy: -148.860274 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -48.072 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: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -518.840428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.840428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.029148 (E_RNA) where: Base-Base interactions energy: -361.872 where: short stacking energy: -133.958 Base-Backbone interact. energy: -0.676 local terms energy: -156.940320 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -526.041071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.041071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.252770 (E_RNA) where: Base-Base interactions energy: -377.559 where: short stacking energy: -151.914 Base-Backbone interact. energy: -0.055 local terms energy: -148.638439 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -48.377 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: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -513.549621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.549621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.066596 (E_RNA) where: Base-Base interactions energy: -383.510 where: short stacking energy: -152.412 Base-Backbone interact. energy: -0.335 local terms energy: -131.724989 where: bonds (distance) C4'-P energy: -8.837 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -575.546927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.546927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.110669 (E_RNA) where: Base-Base interactions energy: -416.925 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.061 local terms energy: -159.124497 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -48.764 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: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -573.930352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.930352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.017344 (E_RNA) where: Base-Base interactions energy: -418.833 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.001 local terms energy: -157.555805 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.372 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -556.984421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.984421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.087420 (E_RNA) where: Base-Base interactions energy: -402.790 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.001 local terms energy: -154.296903 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -555.620064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.620064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.707082 (E_RNA) where: Base-Base interactions energy: -396.143 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.240 local terms energy: -159.323912 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -46.649 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: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -545.112920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.112920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.724139 (E_RNA) where: Base-Base interactions energy: -398.641 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.044 local terms energy: -147.038898 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -49.079 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: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -521.481333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.481333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.884508 (E_RNA) where: Base-Base interactions energy: -380.123 where: short stacking energy: -147.302 Base-Backbone interact. energy: -0.644 local terms energy: -141.116791 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -43.664 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: 301 Temperature: 1.200000 Total energy: -526.144038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.144038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.714901 (E_RNA) where: Base-Base interactions energy: -378.607 where: short stacking energy: -149.714 Base-Backbone interact. energy: -0.239 local terms energy: -149.869815 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -46.218 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: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -526.988493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.988493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.241489 (E_RNA) where: Base-Base interactions energy: -384.393 where: short stacking energy: -144.119 Base-Backbone interact. energy: -0.063 local terms energy: -142.785885 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -514.024144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.024144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.180469 (E_RNA) where: Base-Base interactions energy: -376.177 where: short stacking energy: -142.187 Base-Backbone interact. energy: -0.007 local terms energy: -137.995874 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -507.174264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.174264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.537843 (E_RNA) where: Base-Base interactions energy: -364.915 where: short stacking energy: -144.565 Base-Backbone interact. energy: -1.016 local terms energy: -141.606701 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -44.726 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: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -578.501541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.501541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.751503 (E_RNA) where: Base-Base interactions energy: -417.985 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.131 local terms energy: -163.733800 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -563.795669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.795669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.024539 (E_RNA) where: Base-Base interactions energy: -397.684 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.123 local terms energy: -166.217292 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -47.615 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: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -562.534415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.534415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.613021 (E_RNA) where: Base-Base interactions energy: -400.569 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.123 local terms energy: -161.921204 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -551.968404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.968404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.245567 (E_RNA) where: Base-Base interactions energy: -394.903 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.207 local terms energy: -157.135825 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -45.582 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: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -540.052571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.052571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.145159 (E_RNA) where: Base-Base interactions energy: -393.460 where: short stacking energy: -148.631 Base-Backbone interact. energy: -0.128 local terms energy: -146.557181 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -533.107215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.107215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.571983 (E_RNA) where: Base-Base interactions energy: -398.732 where: short stacking energy: -153.915 Base-Backbone interact. energy: -0.003 local terms energy: -134.837050 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -45.242 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: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -530.289560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.289560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.654529 (E_RNA) where: Base-Base interactions energy: -388.951 where: short stacking energy: -149.781 Base-Backbone interact. energy: -0.005 local terms energy: -141.697960 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -529.353113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.353113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.715734 (E_RNA) where: Base-Base interactions energy: -381.366 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.005 local terms energy: -148.345138 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -505.763186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.763186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.316870 (E_RNA) where: Base-Base interactions energy: -371.289 where: short stacking energy: -142.519 Base-Backbone interact. energy: -0.001 local terms energy: -135.026589 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -516.771909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.771909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.104853 (E_RNA) where: Base-Base interactions energy: -375.849 where: short stacking energy: -145.359 Base-Backbone interact. energy: -0.001 local terms energy: -145.663669 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.408 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -575.728251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.728251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.116976 (E_RNA) where: Base-Base interactions energy: -411.101 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.123 local terms energy: -166.238020 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -569.357164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.357164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.612247 (E_RNA) where: Base-Base interactions energy: -409.969 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.209 local terms energy: -159.764331 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -572.160390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.160390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.450254 (E_RNA) where: Base-Base interactions energy: -411.026 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.011 local terms energy: -161.413376 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -48.346 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: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -548.679850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.679850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.193297 (E_RNA) where: Base-Base interactions energy: -399.634 where: short stacking energy: -155.792 Base-Backbone interact. energy: -0.021 local terms energy: -149.538615 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -537.139721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.139721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.253251 (E_RNA) where: Base-Base interactions energy: -390.456 where: short stacking energy: -150.184 Base-Backbone interact. energy: -0.002 local terms energy: -146.794472 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -44.392 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: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -540.208277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.208277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.493153 (E_RNA) where: Base-Base interactions energy: -392.336 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.004 local terms energy: -148.153352 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -46.861 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: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -514.142035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.142035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.350610 (E_RNA) where: Base-Base interactions energy: -380.899 where: short stacking energy: -143.277 Base-Backbone interact. energy: -0.396 local terms energy: -133.056143 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -524.578193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.578193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.226737 (E_RNA) where: Base-Base interactions energy: -374.584 where: short stacking energy: -146.217 Base-Backbone interact. energy: 0.618 local terms energy: -151.260874 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -520.409081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.409081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.811855 (E_RNA) where: Base-Base interactions energy: -377.398 where: short stacking energy: -148.993 Base-Backbone interact. energy: -0.152 local terms energy: -144.055835 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -514.940495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.940495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.358080 (E_RNA) where: Base-Base interactions energy: -368.288 where: short stacking energy: -143.065 Base-Backbone interact. energy: -0.340 local terms energy: -147.206543 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -572.332816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.332816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.595765 (E_RNA) where: Base-Base interactions energy: -414.969 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.139 local terms energy: -157.844583 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -564.686183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.686183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.753305 (E_RNA) where: Base-Base interactions energy: -408.818 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.008 local terms energy: -156.100424 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -559.280100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.280100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.402221 (E_RNA) where: Base-Base interactions energy: -402.292 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.041 local terms energy: -157.386512 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -547.263955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.263955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.617587 (E_RNA) where: Base-Base interactions energy: -395.463 where: short stacking energy: -152.489 Base-Backbone interact. energy: -0.004 local terms energy: -152.150420 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -549.955856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.955856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.297536 (E_RNA) where: Base-Base interactions energy: -390.778 where: short stacking energy: -150.016 Base-Backbone interact. energy: -0.031 local terms energy: -160.420429 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -531.720167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.720167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.970310 (E_RNA) where: Base-Base interactions energy: -385.241 where: short stacking energy: -151.805 Base-Backbone interact. energy: -0.006 local terms energy: -146.723158 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -528.103604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.103604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.530825 (E_RNA) where: Base-Base interactions energy: -380.229 where: short stacking energy: -145.545 Base-Backbone interact. energy: -0.099 local terms energy: -148.202573 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -43.670 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: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -516.218922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.218922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.778093 (E_RNA) where: Base-Base interactions energy: -375.404 where: short stacking energy: -147.288 Base-Backbone interact. energy: -0.167 local terms energy: -141.749569 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -43.809 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -514.847740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.847740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.472439 (E_RNA) where: Base-Base interactions energy: -382.684 where: short stacking energy: -148.257 Base-Backbone interact. energy: -0.168 local terms energy: -132.739036 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -494.579142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.579142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.930383 (E_RNA) where: Base-Base interactions energy: -366.706 where: short stacking energy: -140.253 Base-Backbone interact. energy: 0.634 local terms energy: -128.858369 where: bonds (distance) C4'-P energy: -10.147 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -43.669 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: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -568.053932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.053932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.143910 (E_RNA) where: Base-Base interactions energy: -404.642 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.001 local terms energy: -163.500975 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -49.715 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: 305 Temperature: 0.950000 Total energy: -565.083518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.083518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.332468 (E_RNA) where: Base-Base interactions energy: -404.105 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.079 local terms energy: -161.166828 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -566.922107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.922107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.328761 (E_RNA) where: Base-Base interactions energy: -405.507 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.024 local terms energy: -161.797260 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -48.029 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: 305 Temperature: 1.050000 Total energy: -549.402630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.402630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.876078 (E_RNA) where: Base-Base interactions energy: -396.022 where: short stacking energy: -153.273 Base-Backbone interact. energy: -0.004 local terms energy: -153.849716 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -538.664911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.664911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.495079 (E_RNA) where: Base-Base interactions energy: -390.076 where: short stacking energy: -146.936 Base-Backbone interact. energy: -0.414 local terms energy: -149.005317 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -532.839415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.839415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.702612 (E_RNA) where: Base-Base interactions energy: -394.481 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.061 local terms energy: -139.161331 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -48.194 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: 305 Temperature: 1.200000 Total energy: -527.406924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.406924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.491794 (E_RNA) where: Base-Base interactions energy: -387.818 where: short stacking energy: -149.649 Base-Backbone interact. energy: -0.050 local terms energy: -139.624581 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -516.795450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.795450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.157476 (E_RNA) where: Base-Base interactions energy: -374.372 where: short stacking energy: -145.414 Base-Backbone interact. energy: -0.002 local terms energy: -142.783261 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -508.511754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.511754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.383448 (E_RNA) where: Base-Base interactions energy: -362.116 where: short stacking energy: -136.019 Base-Backbone interact. energy: -0.008 local terms energy: -147.258886 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -494.878908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.878908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.035156 (E_RNA) where: Base-Base interactions energy: -367.691 where: short stacking energy: -139.379 Base-Backbone interact. energy: -0.130 local terms energy: -127.214437 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -45.351 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: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -581.212070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.212070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.771529 (E_RNA) where: Base-Base interactions energy: -413.668 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.044 local terms energy: -168.437159 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.559 (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: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -566.831512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.831512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.032280 (E_RNA) where: Base-Base interactions energy: -409.132 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.006 local terms energy: -157.968043 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -558.932004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.932004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.150473 (E_RNA) where: Base-Base interactions energy: -399.090 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.019 local terms energy: -160.040665 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -550.763419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.763419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.008576 (E_RNA) where: Base-Base interactions energy: -390.061 where: short stacking energy: -151.200 Base-Backbone interact. energy: -0.010 local terms energy: -160.938054 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -46.470 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: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -547.494728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.494728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.980418 (E_RNA) where: Base-Base interactions energy: -388.673 where: short stacking energy: -151.753 Base-Backbone interact. energy: -0.046 local terms energy: -159.385393 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -541.513446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.513446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.836132 (E_RNA) where: Base-Base interactions energy: -392.980 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.001 local terms energy: -148.855603 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -47.341 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: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -519.120531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.120531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.564137 (E_RNA) where: Base-Base interactions energy: -374.798 where: short stacking energy: -151.648 Base-Backbone interact. energy: -0.088 local terms energy: -144.677470 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -502.571198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.571198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.730965 (E_RNA) where: Base-Base interactions energy: -371.598 where: short stacking energy: -146.695 Base-Backbone interact. energy: -0.007 local terms energy: -132.126488 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -506.544547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.544547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.671882 (E_RNA) where: Base-Base interactions energy: -370.696 where: short stacking energy: -142.803 Base-Backbone interact. energy: -0.003 local terms energy: -138.326797 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.354 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -508.719287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.719287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.197198 (E_RNA) where: Base-Base interactions energy: -376.910 where: short stacking energy: -155.687 Base-Backbone interact. energy: -0.003 local terms energy: -132.283683 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -567.442309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.442309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.664209 (E_RNA) where: Base-Base interactions energy: -407.860 where: short stacking energy: -158.699 Base-Backbone interact. energy: -0.073 local terms energy: -159.731594 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -48.248 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: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -556.922479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.922479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.005910 (E_RNA) where: Base-Base interactions energy: -400.265 where: short stacking energy: -152.919 Base-Backbone interact. energy: -0.414 local terms energy: -156.778675 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: 0.083 (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: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -554.647134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.647134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.986306 (E_RNA) where: Base-Base interactions energy: -402.058 where: short stacking energy: -154.292 Base-Backbone interact. energy: -0.001 local terms energy: -152.927817 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -46.215 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: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -533.133454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.133454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.945317 (E_RNA) where: Base-Base interactions energy: -396.775 where: short stacking energy: -145.545 Base-Backbone interact. energy: 0.066 local terms energy: -137.236837 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -552.591062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.591062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.862203 (E_RNA) where: Base-Base interactions energy: -406.608 where: short stacking energy: -158.279 Base-Backbone interact. energy: -0.002 local terms energy: -146.252323 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -545.707927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.707927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.183339 (E_RNA) where: Base-Base interactions energy: -380.488 where: short stacking energy: -144.496 Base-Backbone interact. energy: -0.156 local terms energy: -165.539818 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -526.642766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.642766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.968898 (E_RNA) where: Base-Base interactions energy: -386.614 where: short stacking energy: -150.236 Base-Backbone interact. energy: -0.089 local terms energy: -140.265639 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -512.226291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.226291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.050814 (E_RNA) where: Base-Base interactions energy: -362.335 where: short stacking energy: -139.375 Base-Backbone interact. energy: -0.004 local terms energy: -150.881269 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -508.391833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.391833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.946385 (E_RNA) where: Base-Base interactions energy: -360.194 where: short stacking energy: -142.641 Base-Backbone interact. energy: -0.243 local terms energy: -148.509380 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -495.565598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.565598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.797486 (E_RNA) where: Base-Base interactions energy: -366.806 where: short stacking energy: -138.714 Base-Backbone interact. energy: -0.012 local terms energy: -128.980090 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -43.720 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: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -564.090420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.090420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.555177 (E_RNA) where: Base-Base interactions energy: -408.601 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.043 local terms energy: -156.407599 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -565.333139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.333139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.594969 (E_RNA) where: Base-Base interactions energy: -405.357 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.283 local terms energy: -159.955094 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -46.330 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: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -550.919710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.919710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.961155 (E_RNA) where: Base-Base interactions energy: -397.533 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.002 local terms energy: -153.426012 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -44.694 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: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -542.906114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.906114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.257234 (E_RNA) where: Base-Base interactions energy: -388.940 where: short stacking energy: -150.334 Base-Backbone interact. energy: -0.041 local terms energy: -154.847281 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -552.411813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.411813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.912276 (E_RNA) where: Base-Base interactions energy: -396.432 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.001 local terms energy: -156.479465 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -50.563 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: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -532.381026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.381026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.098432 (E_RNA) where: Base-Base interactions energy: -378.028 where: short stacking energy: -143.745 Base-Backbone interact. energy: -0.083 local terms energy: -154.987769 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -520.864082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.864082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.169038 (E_RNA) where: Base-Base interactions energy: -372.483 where: short stacking energy: -141.766 Base-Backbone interact. energy: -0.182 local terms energy: -148.504577 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -43.117 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: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -521.842686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.842686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.625669 (E_RNA) where: Base-Base interactions energy: -366.749 where: short stacking energy: -140.222 Base-Backbone interact. energy: -0.040 local terms energy: -155.836901 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -505.321765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.321765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.684227 (E_RNA) where: Base-Base interactions energy: -379.732 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.158 local terms energy: -125.794416 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -41.221 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: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -512.973628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.973628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.512687 (E_RNA) where: Base-Base interactions energy: -380.156 where: short stacking energy: -148.922 Base-Backbone interact. energy: -0.013 local terms energy: -133.343113 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -564.390259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.390259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.800750 (E_RNA) where: Base-Base interactions energy: -415.136 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.337 local terms energy: -149.327539 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -44.748 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: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -571.795538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.795538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.849030 (E_RNA) where: Base-Base interactions energy: -409.050 where: short stacking energy: -157.938 Base-Backbone interact. energy: -0.000 local terms energy: -162.798709 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -49.359 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: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -549.359891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.359891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.543387 (E_RNA) where: Base-Base interactions energy: -398.672 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.043 local terms energy: -150.828097 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -545.662535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.662535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.153715 (E_RNA) where: Base-Base interactions energy: -397.138 where: short stacking energy: -160.143 Base-Backbone interact. energy: -0.157 local terms energy: -152.280369 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.422 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -532.428728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.428728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.697843 (E_RNA) where: Base-Base interactions energy: -385.160 where: short stacking energy: -154.163 Base-Backbone interact. energy: -0.539 local terms energy: -146.998978 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -42.362 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: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -529.911848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.911848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.318009 (E_RNA) where: Base-Base interactions energy: -381.920 where: short stacking energy: -153.079 Base-Backbone interact. energy: -0.884 local terms energy: -147.513766 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -46.232 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: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -523.518825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.518825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.752376 (E_RNA) where: Base-Base interactions energy: -387.330 where: short stacking energy: -151.743 Base-Backbone interact. energy: -0.009 local terms energy: -136.412965 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -45.038 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: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -522.799896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.799896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.175525 (E_RNA) where: Base-Base interactions energy: -386.372 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.009 local terms energy: -136.793876 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -44.443 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: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -504.393374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.393374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.779568 (E_RNA) where: Base-Base interactions energy: -361.856 where: short stacking energy: -140.957 Base-Backbone interact. energy: -1.058 local terms energy: -141.864968 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -43.812 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: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -508.858405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.858405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.127922 (E_RNA) where: Base-Base interactions energy: -376.651 where: short stacking energy: -139.143 Base-Backbone interact. energy: 1.261 local terms energy: -133.738816 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -43.803 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: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -577.003385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.003385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.170779 (E_RNA) where: Base-Base interactions energy: -413.323 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.046 local terms energy: -163.801190 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -44.995 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: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -559.775496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.775496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.841477 (E_RNA) where: Base-Base interactions energy: -401.645 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.012 local terms energy: -158.184168 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -45.376 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: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -549.683855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.683855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.810248 (E_RNA) where: Base-Base interactions energy: -403.510 where: short stacking energy: -153.384 Base-Backbone interact. energy: -0.011 local terms energy: -146.422365 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -565.184162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.184162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.675136 (E_RNA) where: Base-Base interactions energy: -407.688 where: short stacking energy: -159.933 Base-Backbone interact. energy: -0.015 local terms energy: -159.910023 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.938 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -544.040018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.040018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.188258 (E_RNA) where: Base-Base interactions energy: -389.162 where: short stacking energy: -152.144 Base-Backbone interact. energy: -0.626 local terms energy: -154.400556 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -519.013555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.013555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.556020 (E_RNA) where: Base-Base interactions energy: -377.068 where: short stacking energy: -145.002 Base-Backbone interact. energy: -0.108 local terms energy: -142.379717 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -42.684 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: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -545.894398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.894398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.560427 (E_RNA) where: Base-Base interactions energy: -393.723 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.000 local terms energy: -152.837118 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -49.657 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: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -518.821811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.821811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.218641 (E_RNA) where: Base-Base interactions energy: -379.928 where: short stacking energy: -151.430 Base-Backbone interact. energy: -0.045 local terms energy: -139.978969 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -532.105121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.105121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.966942 (E_RNA) where: Base-Base interactions energy: -378.373 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.003 local terms energy: -154.590909 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -51.580 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: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -489.727957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.727957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.296751 (E_RNA) where: Base-Base interactions energy: -365.585 where: short stacking energy: -137.771 Base-Backbone interact. energy: -0.058 local terms energy: -124.653872 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -570.500934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.500934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.636680 (E_RNA) where: Base-Base interactions energy: -416.230 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.168 local terms energy: -154.465940 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -566.885551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.885551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.067777 (E_RNA) where: Base-Base interactions energy: -411.070 where: short stacking energy: -159.002 Base-Backbone interact. energy: -0.042 local terms energy: -156.102039 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -551.582334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.582334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.073433 (E_RNA) where: Base-Base interactions energy: -405.526 where: short stacking energy: -157.572 Base-Backbone interact. energy: -0.021 local terms energy: -146.864905 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -550.798247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.798247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.088558 (E_RNA) where: Base-Base interactions energy: -389.153 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.003 local terms energy: -161.932944 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -50.449 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: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -547.899545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.899545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.098389 (E_RNA) where: Base-Base interactions energy: -397.094 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.576 local terms energy: -150.427834 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -47.121 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: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -526.519135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.519135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.891411 (E_RNA) where: Base-Base interactions energy: -383.129 where: short stacking energy: -147.566 Base-Backbone interact. energy: 0.192 local terms energy: -143.955048 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -533.507815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.507815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.546353 (E_RNA) where: Base-Base interactions energy: -381.301 where: short stacking energy: -149.009 Base-Backbone interact. energy: -0.290 local terms energy: -152.956153 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -43.873 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: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -524.619298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.619298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.858547 (E_RNA) where: Base-Base interactions energy: -379.349 where: short stacking energy: -150.249 Base-Backbone interact. energy: -0.048 local terms energy: -145.461394 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -43.644 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: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -527.692766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.692766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.988191 (E_RNA) where: Base-Base interactions energy: -381.364 where: short stacking energy: -149.627 Base-Backbone interact. energy: -0.000 local terms energy: -148.590700 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -502.732493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.732493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.096445 (E_RNA) where: Base-Base interactions energy: -373.537 where: short stacking energy: -144.761 Base-Backbone interact. energy: -0.011 local terms energy: -129.547944 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -43.914 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: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -566.971998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.971998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.113489 (E_RNA) where: Base-Base interactions energy: -400.991 where: short stacking energy: -153.946 Base-Backbone interact. energy: -0.003 local terms energy: -166.119711 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -46.909 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: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -567.817424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.817424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.008398 (E_RNA) where: Base-Base interactions energy: -411.015 where: short stacking energy: -158.691 Base-Backbone interact. energy: -0.002 local terms energy: -156.991277 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -48.968 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: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -557.593801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.593801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.833588 (E_RNA) where: Base-Base interactions energy: -399.187 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.019 local terms energy: -158.628114 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -554.638078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.638078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.902333 (E_RNA) where: Base-Base interactions energy: -402.310 where: short stacking energy: -161.811 Base-Backbone interact. energy: 0.078 local terms energy: -152.670720 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -46.850 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: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -535.368198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.368198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.723580 (E_RNA) where: Base-Base interactions energy: -391.432 where: short stacking energy: -151.894 Base-Backbone interact. energy: -0.001 local terms energy: -144.290308 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -46.419 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: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -539.548760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.548760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.958493 (E_RNA) where: Base-Base interactions energy: -390.376 where: short stacking energy: -152.777 Base-Backbone interact. energy: -0.002 local terms energy: -149.580473 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -519.252475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.252475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.702474 (E_RNA) where: Base-Base interactions energy: -383.686 where: short stacking energy: -146.224 Base-Backbone interact. energy: -0.342 local terms energy: -135.674369 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -44.516 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: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -512.062033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.062033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.735337 (E_RNA) where: Base-Base interactions energy: -383.742 where: short stacking energy: -148.292 Base-Backbone interact. energy: -0.001 local terms energy: -129.423179 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -517.579294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.579294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.282035 (E_RNA) where: Base-Base interactions energy: -375.341 where: short stacking energy: -140.201 Base-Backbone interact. energy: -0.028 local terms energy: -143.913724 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -44.298 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: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -499.781140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.781140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.672468 (E_RNA) where: Base-Base interactions energy: -371.599 where: short stacking energy: -138.800 Base-Backbone interact. energy: -0.008 local terms energy: -129.065951 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.891 (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: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -569.946217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.946217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.093213 (E_RNA) where: Base-Base interactions energy: -415.760 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.395 local terms energy: -153.937457 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -47.195 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: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -572.209114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.209114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.279969 (E_RNA) where: Base-Base interactions energy: -406.446 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.001 local terms energy: -165.833037 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -51.320 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: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -563.623948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.623948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.130449 (E_RNA) where: Base-Base interactions energy: -394.450 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.290 local terms energy: -169.390358 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -50.196 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: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -556.304159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.304159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.622899 (E_RNA) where: Base-Base interactions energy: -394.077 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.001 local terms energy: -162.544583 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -48.328 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: 313 Temperature: 1.100000 Total energy: -537.586011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.586011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.942381 (E_RNA) where: Base-Base interactions energy: -391.623 where: short stacking energy: -154.134 Base-Backbone interact. energy: -0.240 local terms energy: -146.079774 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -49.253 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: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -553.219611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.219611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.818773 (E_RNA) where: Base-Base interactions energy: -391.917 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.002 local terms energy: -161.900396 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -46.960 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: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -523.080764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.080764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.124319 (E_RNA) where: Base-Base interactions energy: -378.695 where: short stacking energy: -139.931 Base-Backbone interact. energy: -0.042 local terms energy: -144.387160 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -45.364 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: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -521.106367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.106367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.663533 (E_RNA) where: Base-Base interactions energy: -371.732 where: short stacking energy: -146.419 Base-Backbone interact. energy: -0.623 local terms energy: -150.069370 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -510.809808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.809808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.022229 (E_RNA) where: Base-Base interactions energy: -377.910 where: short stacking energy: -148.310 Base-Backbone interact. energy: 0.056 local terms energy: -133.168195 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -44.883 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: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -505.709514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.709514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.167413 (E_RNA) where: Base-Base interactions energy: -361.662 where: short stacking energy: -138.548 Base-Backbone interact. energy: -0.077 local terms energy: -144.427955 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -578.434079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.434079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.802459 (E_RNA) where: Base-Base interactions energy: -408.194 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.002 local terms energy: -170.607273 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -51.185 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: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -557.413673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.413673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.593047 (E_RNA) where: Base-Base interactions energy: -402.315 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.005 local terms energy: -155.273809 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -48.927 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: 314 Temperature: 1.000000 Total energy: -548.213972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.213972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.561765 (E_RNA) where: Base-Base interactions energy: -396.838 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.008 local terms energy: -152.568140 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -550.165920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.165920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.621403 (E_RNA) where: Base-Base interactions energy: -398.607 where: short stacking energy: -156.699 Base-Backbone interact. energy: -0.124 local terms energy: -151.890883 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -541.937889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.937889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.178581 (E_RNA) where: Base-Base interactions energy: -391.115 where: short stacking energy: -150.871 Base-Backbone interact. energy: -0.157 local terms energy: -150.906488 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -45.015 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: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -522.099699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.099699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.209064 (E_RNA) where: Base-Base interactions energy: -384.899 where: short stacking energy: -141.473 Base-Backbone interact. energy: -0.322 local terms energy: -136.988851 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -513.671176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.671176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.100089 (E_RNA) where: Base-Base interactions energy: -370.467 where: short stacking energy: -145.767 Base-Backbone interact. energy: -0.814 local terms energy: -142.818816 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -44.059 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: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -509.345428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.345428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.814321 (E_RNA) where: Base-Base interactions energy: -373.496 where: short stacking energy: -147.512 Base-Backbone interact. energy: 1.471 local terms energy: -137.789831 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -499.633259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.633259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.046983 (E_RNA) where: Base-Base interactions energy: -363.632 where: short stacking energy: -135.018 Base-Backbone interact. energy: -0.035 local terms energy: -137.379886 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -512.552240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.552240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.269009 (E_RNA) where: Base-Base interactions energy: -377.523 where: short stacking energy: -149.820 Base-Backbone interact. energy: -0.256 local terms energy: -135.490564 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -570.961366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.961366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.158094 (E_RNA) where: Base-Base interactions energy: -411.698 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.001 local terms energy: -159.458641 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -561.509084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.509084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.659776 (E_RNA) where: Base-Base interactions energy: -400.601 where: short stacking energy: -155.543 Base-Backbone interact. energy: -0.295 local terms energy: -160.763375 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -549.318979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.318979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.526413 (E_RNA) where: Base-Base interactions energy: -400.014 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.001 local terms energy: -149.834648 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -541.635857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.635857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.658279 (E_RNA) where: Base-Base interactions energy: -390.958 where: short stacking energy: -148.069 Base-Backbone interact. energy: -0.003 local terms energy: -150.697834 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -544.199083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.199083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.252810 (E_RNA) where: Base-Base interactions energy: -388.678 where: short stacking energy: -152.922 Base-Backbone interact. energy: 1.105 local terms energy: -158.114301 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -548.927650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.927650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.666884 (E_RNA) where: Base-Base interactions energy: -393.568 where: short stacking energy: -155.710 Base-Backbone interact. energy: 0.449 local terms energy: -156.547856 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -510.516192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.516192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.783189 (E_RNA) where: Base-Base interactions energy: -378.003 where: short stacking energy: -146.690 Base-Backbone interact. energy: -0.653 local terms energy: -132.127688 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -41.725 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: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -519.437429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.437429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.977519 (E_RNA) where: Base-Base interactions energy: -380.219 where: short stacking energy: -144.945 Base-Backbone interact. energy: -0.002 local terms energy: -139.756973 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -518.383790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.383790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.545075 (E_RNA) where: Base-Base interactions energy: -376.520 where: short stacking energy: -148.532 Base-Backbone interact. energy: -0.004 local terms energy: -142.021110 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -45.483 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: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -497.239219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.239219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.868764 (E_RNA) where: Base-Base interactions energy: -360.137 where: short stacking energy: -142.904 Base-Backbone interact. energy: -0.116 local terms energy: -137.615097 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -43.627 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: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -567.987093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.987093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.123647 (E_RNA) where: Base-Base interactions energy: -404.787 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.127 local terms energy: -164.064675 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -564.311195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.311195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.488054 (E_RNA) where: Base-Base interactions energy: -398.118 where: short stacking energy: -153.823 Base-Backbone interact. energy: -0.002 local terms energy: -166.368188 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -562.115118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.115118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.411379 (E_RNA) where: Base-Base interactions energy: -403.463 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.003 local terms energy: -158.944912 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -542.022585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.022585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.714767 (E_RNA) where: Base-Base interactions energy: -385.757 where: short stacking energy: -150.660 Base-Backbone interact. energy: -0.278 local terms energy: -156.679541 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -46.604 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: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -543.488392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.488392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.857297 (E_RNA) where: Base-Base interactions energy: -386.353 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.245 local terms energy: -157.259264 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -44.304 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: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -540.897334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.897334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.180732 (E_RNA) where: Base-Base interactions energy: -384.712 where: short stacking energy: -152.032 Base-Backbone interact. energy: -0.016 local terms energy: -156.453040 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -47.414 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: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -519.423868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.423868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.052240 (E_RNA) where: Base-Base interactions energy: -379.653 where: short stacking energy: -147.025 Base-Backbone interact. energy: -0.629 local terms energy: -139.770770 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -525.287428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.287428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.563983 (E_RNA) where: Base-Base interactions energy: -377.079 where: short stacking energy: -147.232 Base-Backbone interact. energy: -0.279 local terms energy: -148.206577 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -47.770 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: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -524.734346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.734346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.076996 (E_RNA) where: Base-Base interactions energy: -385.466 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.107 local terms energy: -139.696686 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -507.443360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.443360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.772228 (E_RNA) where: Base-Base interactions energy: -368.634 where: short stacking energy: -144.817 Base-Backbone interact. energy: -0.003 local terms energy: -139.135132 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -43.034 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: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -579.508695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.508695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.825187 (E_RNA) where: Base-Base interactions energy: -405.705 where: short stacking energy: -160.461 Base-Backbone interact. energy: -0.002 local terms energy: -174.269152 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -558.315244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.315244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.757076 (E_RNA) where: Base-Base interactions energy: -400.667 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.456 local terms energy: -157.850044 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -564.774592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.774592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.082643 (E_RNA) where: Base-Base interactions energy: -411.195 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.063 local terms energy: -153.824670 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -45.603 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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -551.480226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.480226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.889344 (E_RNA) where: Base-Base interactions energy: -393.032 where: short stacking energy: -162.277 Base-Backbone interact. energy: -0.126 local terms energy: -158.731810 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -531.438025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.438025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.578447 (E_RNA) where: Base-Base interactions energy: -393.679 where: short stacking energy: -151.654 Base-Backbone interact. energy: -0.287 local terms energy: -137.611975 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -532.819313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.819313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.996130 (E_RNA) where: Base-Base interactions energy: -371.387 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.149 local terms energy: -161.460207 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -535.278049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.278049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.483116 (E_RNA) where: Base-Base interactions energy: -388.407 where: short stacking energy: -155.267 Base-Backbone interact. energy: -0.273 local terms energy: -146.803474 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -525.074305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.074305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.571525 (E_RNA) where: Base-Base interactions energy: -389.133 where: short stacking energy: -157.614 Base-Backbone interact. energy: -0.316 local terms energy: -136.122313 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -513.709749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.709749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.257827 (E_RNA) where: Base-Base interactions energy: -374.661 where: short stacking energy: -138.922 Base-Backbone interact. energy: -0.137 local terms energy: -139.990807 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -491.669976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.669976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.039411 (E_RNA) where: Base-Base interactions energy: -364.131 where: short stacking energy: -135.355 Base-Backbone interact. energy: 0.013 local terms energy: -127.921251 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -42.070 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: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -570.968003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.968003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.072431 (E_RNA) where: Base-Base interactions energy: -409.332 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.001 local terms energy: -161.739591 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -564.487299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.487299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.641617 (E_RNA) where: Base-Base interactions energy: -403.990 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.005 local terms energy: -160.753380 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -551.548063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.548063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.768230 (E_RNA) where: Base-Base interactions energy: -399.724 where: short stacking energy: -158.021 Base-Backbone interact. energy: -0.015 local terms energy: -152.029288 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -47.550 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: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -547.635375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.635375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.808151 (E_RNA) where: Base-Base interactions energy: -396.272 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.006 local terms energy: -151.530296 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -545.188662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.188662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.263995 (E_RNA) where: Base-Base interactions energy: -397.953 where: short stacking energy: -153.687 Base-Backbone interact. energy: -0.004 local terms energy: -148.548473 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -532.649670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.649670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.082750 (E_RNA) where: Base-Base interactions energy: -379.703 where: short stacking energy: -148.899 Base-Backbone interact. energy: -0.874 local terms energy: -152.505799 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -520.800572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.800572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.899626 (E_RNA) where: Base-Base interactions energy: -384.157 where: short stacking energy: -146.838 Base-Backbone interact. energy: -0.001 local terms energy: -136.741425 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -517.975821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.975821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.577610 (E_RNA) where: Base-Base interactions energy: -376.306 where: short stacking energy: -147.739 Base-Backbone interact. energy: 2.133 local terms energy: -144.404360 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -44.982 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: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -504.010551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.010551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.983857 (E_RNA) where: Base-Base interactions energy: -363.333 where: short stacking energy: -148.539 Base-Backbone interact. energy: -0.057 local terms energy: -141.593660 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -45.942 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: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -512.679532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.679532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.306162 (E_RNA) where: Base-Base interactions energy: -377.455 where: short stacking energy: -147.622 Base-Backbone interact. energy: -0.001 local terms energy: -136.036642 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -573.053991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.053991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.276764 (E_RNA) where: Base-Base interactions energy: -410.040 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.001 local terms energy: -164.630358 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -560.229247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.229247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.606368 (E_RNA) where: Base-Base interactions energy: -406.465 where: short stacking energy: -158.296 Base-Backbone interact. energy: -0.010 local terms energy: -154.131901 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -550.844714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.844714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.239007 (E_RNA) where: Base-Base interactions energy: -398.852 where: short stacking energy: -154.218 Base-Backbone interact. energy: -0.104 local terms energy: -153.142535 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -539.782581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.782581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.132714 (E_RNA) where: Base-Base interactions energy: -396.693 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.163 local terms energy: -143.276757 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -542.084642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.084642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.423968 (E_RNA) where: Base-Base interactions energy: -388.150 where: short stacking energy: -146.851 Base-Backbone interact. energy: -0.299 local terms energy: -153.974885 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -45.446 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: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -540.365391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.365391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.838906 (E_RNA) where: Base-Base interactions energy: -388.235 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.002 local terms energy: -152.601205 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -528.834810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.834810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.915475 (E_RNA) where: Base-Base interactions energy: -388.835 where: short stacking energy: -147.988 Base-Backbone interact. energy: -0.004 local terms energy: -140.077172 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -511.654784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.654784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.912754 (E_RNA) where: Base-Base interactions energy: -376.990 where: short stacking energy: -141.063 Base-Backbone interact. energy: -0.007 local terms energy: -134.915894 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -514.119093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.119093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.289912 (E_RNA) where: Base-Base interactions energy: -373.615 where: short stacking energy: -141.609 Base-Backbone interact. energy: 1.975 local terms energy: -143.432886 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -490.100204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.100204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.305162 (E_RNA) where: Base-Base interactions energy: -358.607 where: short stacking energy: -141.148 Base-Backbone interact. energy: -0.533 local terms energy: -132.165449 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -575.990356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.990356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.254225 (E_RNA) where: Base-Base interactions energy: -416.661 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.003 local terms energy: -161.845126 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -549.448548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.448548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.188297 (E_RNA) where: Base-Base interactions energy: -396.004 where: short stacking energy: -159.658 Base-Backbone interact. energy: -0.166 local terms energy: -154.018049 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -44.869 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: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -562.752067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.752067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.424782 (E_RNA) where: Base-Base interactions energy: -410.666 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.406 local terms energy: -152.353124 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -554.377507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.377507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.702154 (E_RNA) where: Base-Base interactions energy: -395.805 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.015 local terms energy: -158.882992 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -44.373 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: 320 Temperature: 1.100000 Total energy: -540.172848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.172848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.258188 (E_RNA) where: Base-Base interactions energy: -396.644 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.002 local terms energy: -143.612677 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -535.920736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.920736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.124520 (E_RNA) where: Base-Base interactions energy: -379.480 where: short stacking energy: -153.172 Base-Backbone interact. energy: -0.006 local terms energy: -156.638659 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -45.998 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: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -525.340371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.340371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.041120 (E_RNA) where: Base-Base interactions energy: -387.182 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.015 local terms energy: -138.844286 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -515.273615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.273615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.602859 (E_RNA) where: Base-Base interactions energy: -381.688 where: short stacking energy: -148.196 Base-Backbone interact. energy: -0.005 local terms energy: -133.910308 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -43.268 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: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -511.718966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.718966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.464074 (E_RNA) where: Base-Base interactions energy: -367.645 where: short stacking energy: -143.170 Base-Backbone interact. energy: -0.005 local terms energy: -144.813929 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -502.149411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.149411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.240154 (E_RNA) where: Base-Base interactions energy: -380.484 where: short stacking energy: -147.657 Base-Backbone interact. energy: -0.362 local terms energy: -123.237333 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -568.435087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.435087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.568752 (E_RNA) where: Base-Base interactions energy: -409.722 where: short stacking energy: -158.697 Base-Backbone interact. energy: -0.138 local terms energy: -159.008451 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -563.876576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.876576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.224233 (E_RNA) where: Base-Base interactions energy: -400.526 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.241 local terms energy: -163.457915 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -49.330 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: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -546.032501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.032501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.165712 (E_RNA) where: Base-Base interactions energy: -384.267 where: short stacking energy: -142.847 Base-Backbone interact. energy: -0.123 local terms energy: -161.775887 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -544.705321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.705321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.873067 (E_RNA) where: Base-Base interactions energy: -397.296 where: short stacking energy: -154.678 Base-Backbone interact. energy: -0.292 local terms energy: -147.284689 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -46.024 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: 321 Temperature: 1.100000 Total energy: -553.682295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.682295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.835848 (E_RNA) where: Base-Base interactions energy: -393.343 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.003 local terms energy: -160.490577 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -47.385 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: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -532.384942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.384942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.806369 (E_RNA) where: Base-Base interactions energy: -389.091 where: short stacking energy: -153.993 Base-Backbone interact. energy: -0.158 local terms energy: -143.556721 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -522.338152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.338152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.701576 (E_RNA) where: Base-Base interactions energy: -372.004 where: short stacking energy: -142.951 Base-Backbone interact. energy: -0.003 local terms energy: -150.694452 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -515.896452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.896452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.974277 (E_RNA) where: Base-Base interactions energy: -374.280 where: short stacking energy: -143.680 Base-Backbone interact. energy: -0.182 local terms energy: -142.512895 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -516.459648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.459648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.434869 (E_RNA) where: Base-Base interactions energy: -374.442 where: short stacking energy: -144.006 Base-Backbone interact. energy: -0.042 local terms energy: -142.950920 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -43.956 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: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -503.544018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.544018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.726002 (E_RNA) where: Base-Base interactions energy: -360.848 where: short stacking energy: -130.878 Base-Backbone interact. energy: -0.095 local terms energy: -142.783394 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -39.771 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: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -573.624559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.624559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.847325 (E_RNA) where: Base-Base interactions energy: -410.571 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.039 local terms energy: -163.236474 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -577.288689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.288689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.630660 (E_RNA) where: Base-Base interactions energy: -415.384 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.009 local terms energy: -162.237921 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -560.263380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.263380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.725348 (E_RNA) where: Base-Base interactions energy: -403.155 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.126 local terms energy: -157.444085 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -45.031 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: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -544.127825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.127825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.393940 (E_RNA) where: Base-Base interactions energy: -387.047 where: short stacking energy: -151.974 Base-Backbone interact. energy: -0.661 local terms energy: -156.685874 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -46.434 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: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -538.053715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.053715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.798815 (E_RNA) where: Base-Base interactions energy: -395.334 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.001 local terms energy: -143.463064 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -529.455568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.455568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.184164 (E_RNA) where: Base-Base interactions energy: -394.345 where: short stacking energy: -154.380 Base-Backbone interact. energy: -0.062 local terms energy: -135.777149 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -44.274 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: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -525.369438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.369438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.082612 (E_RNA) where: Base-Base interactions energy: -378.035 where: short stacking energy: -139.670 Base-Backbone interact. energy: -0.058 local terms energy: -147.989073 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -45.169 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: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -510.324833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.324833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.517191 (E_RNA) where: Base-Base interactions energy: -382.874 where: short stacking energy: -150.943 Base-Backbone interact. energy: -0.084 local terms energy: -127.558837 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -38.796 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: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -506.670192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.670192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.008129 (E_RNA) where: Base-Base interactions energy: -375.265 where: short stacking energy: -142.477 Base-Backbone interact. energy: 6.537 local terms energy: -138.279917 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -44.599 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: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -489.258537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.258537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.633852 (E_RNA) where: Base-Base interactions energy: -361.814 where: short stacking energy: -134.033 Base-Backbone interact. energy: 0.237 local terms energy: -128.226419 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -570.959021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.959021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.188467 (E_RNA) where: Base-Base interactions energy: -400.547 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.005 local terms energy: -170.636509 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -49.987 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: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -567.720571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.720571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.751646 (E_RNA) where: Base-Base interactions energy: -412.792 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.007 local terms energy: -154.952815 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -562.128307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.128307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.238752 (E_RNA) where: Base-Base interactions energy: -408.768 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.002 local terms energy: -153.625092 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -556.682709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.682709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.082119 (E_RNA) where: Base-Base interactions energy: -401.754 where: short stacking energy: -155.603 Base-Backbone interact. energy: -0.002 local terms energy: -155.326007 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -550.144216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.144216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.266533 (E_RNA) where: Base-Base interactions energy: -392.766 where: short stacking energy: -155.809 Base-Backbone interact. energy: -0.455 local terms energy: -157.045522 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -523.696848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.696848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.802827 (E_RNA) where: Base-Base interactions energy: -374.661 where: short stacking energy: -146.695 Base-Backbone interact. energy: -0.218 local terms energy: -148.923251 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -519.481118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.481118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.658329 (E_RNA) where: Base-Base interactions energy: -379.798 where: short stacking energy: -145.410 Base-Backbone interact. energy: -0.070 local terms energy: -139.790199 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -44.147 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: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -522.733331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.733331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.225691 (E_RNA) where: Base-Base interactions energy: -386.857 where: short stacking energy: -150.265 Base-Backbone interact. energy: -0.135 local terms energy: -136.232934 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -43.483 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: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -527.419271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.419271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.830301 (E_RNA) where: Base-Base interactions energy: -383.211 where: short stacking energy: -149.100 Base-Backbone interact. energy: -0.252 local terms energy: -144.366890 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -502.655252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.655252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.528196 (E_RNA) where: Base-Base interactions energy: -368.391 where: short stacking energy: -144.239 Base-Backbone interact. energy: -0.054 local terms energy: -135.082865 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -45.295 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: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -567.997894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.997894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.141041 (E_RNA) where: Base-Base interactions energy: -407.989 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.011 local terms energy: -160.141247 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -48.341 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: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -570.784557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.784557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.870076 (E_RNA) where: Base-Base interactions energy: -404.717 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.211 local terms energy: -165.941512 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -48.141 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: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -556.150932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.150932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.799870 (E_RNA) where: Base-Base interactions energy: -389.573 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.173 local terms energy: -167.053934 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -49.794 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: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -552.911477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.911477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.844834 (E_RNA) where: Base-Base interactions energy: -396.999 where: short stacking energy: -157.574 Base-Backbone interact. energy: -0.174 local terms energy: -156.671036 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -49.697 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: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -534.189390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.189390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.299019 (E_RNA) where: Base-Base interactions energy: -402.600 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.165 local terms energy: -131.533349 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -531.031160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.031160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.268515 (E_RNA) where: Base-Base interactions energy: -390.382 where: short stacking energy: -149.020 Base-Backbone interact. energy: -0.032 local terms energy: -140.855353 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -43.760 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: 324 Temperature: 1.200000 Total energy: -525.916165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.916165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.116215 (E_RNA) where: Base-Base interactions energy: -383.410 where: short stacking energy: -148.242 Base-Backbone interact. energy: -0.007 local terms energy: -142.698939 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -513.137775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.137775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.824170 (E_RNA) where: Base-Base interactions energy: -369.412 where: short stacking energy: -145.022 Base-Backbone interact. energy: 0.194 local terms energy: -144.606396 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -510.203271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.203271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.417722 (E_RNA) where: Base-Base interactions energy: -385.776 where: short stacking energy: -148.914 Base-Backbone interact. energy: -0.006 local terms energy: -124.635069 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -41.385 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: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -497.488259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.488259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.670600 (E_RNA) where: Base-Base interactions energy: -361.893 where: short stacking energy: -138.023 Base-Backbone interact. energy: -0.002 local terms energy: -136.838937 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 0.182 (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: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -573.189683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.189683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.690772 (E_RNA) where: Base-Base interactions energy: -411.486 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.003 local terms energy: -162.202409 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -52.276 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: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -578.898855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.898855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.164816 (E_RNA) where: Base-Base interactions energy: -411.505 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.133 local terms energy: -167.526863 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -51.863 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: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -559.948926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.948926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.108574 (E_RNA) where: Base-Base interactions energy: -411.078 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.001 local terms energy: -149.028653 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -49.100 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: 325 Temperature: 1.050000 Total energy: -560.475096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.475096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.040079 (E_RNA) where: Base-Base interactions energy: -405.919 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.003 local terms energy: -155.117990 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -50.361 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: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -549.372808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.372808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.649007 (E_RNA) where: Base-Base interactions energy: -395.691 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.002 local terms energy: -153.956625 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -46.310 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: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -528.700315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.700315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.929457 (E_RNA) where: Base-Base interactions energy: -376.888 where: short stacking energy: -148.019 Base-Backbone interact. energy: -0.034 local terms energy: -153.007240 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -45.906 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: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -522.038425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.038425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.443255 (E_RNA) where: Base-Base interactions energy: -379.941 where: short stacking energy: -147.017 Base-Backbone interact. energy: -0.161 local terms energy: -142.341326 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -43.633 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: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -527.176141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.176141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.679486 (E_RNA) where: Base-Base interactions energy: -379.399 where: short stacking energy: -149.185 Base-Backbone interact. energy: -0.122 local terms energy: -148.158781 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -43.004 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: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -513.310376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.310376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.605715 (E_RNA) where: Base-Base interactions energy: -385.565 where: short stacking energy: -147.629 Base-Backbone interact. energy: -0.007 local terms energy: -128.034337 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -41.653 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: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -505.786717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.786717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.863849 (E_RNA) where: Base-Base interactions energy: -367.171 where: short stacking energy: -139.861 Base-Backbone interact. energy: -0.023 local terms energy: -139.352460 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -578.853705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.853705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.102286 (E_RNA) where: Base-Base interactions energy: -410.315 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.001 local terms energy: -169.110127 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -565.039057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.039057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.425337 (E_RNA) where: Base-Base interactions energy: -412.280 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.156 local terms energy: -152.988527 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -560.710478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.710478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.799435 (E_RNA) where: Base-Base interactions energy: -397.962 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.002 local terms energy: -162.834972 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.054 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: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -555.478246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.478246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.634227 (E_RNA) where: Base-Base interactions energy: -396.263 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.005 local terms energy: -159.366441 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -549.592390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.592390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.026949 (E_RNA) where: Base-Base interactions energy: -401.742 where: short stacking energy: -152.073 Base-Backbone interact. energy: -0.023 local terms energy: -148.784249 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -528.890237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.890237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.867401 (E_RNA) where: Base-Base interactions energy: -381.443 where: short stacking energy: -148.616 Base-Backbone interact. energy: -0.127 local terms energy: -148.326986 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -543.200043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.200043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.473844 (E_RNA) where: Base-Base interactions energy: -385.225 where: short stacking energy: -147.836 Base-Backbone interact. energy: -0.002 local terms energy: -158.246701 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -522.903349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.903349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.528093 (E_RNA) where: Base-Base interactions energy: -380.231 where: short stacking energy: -150.498 Base-Backbone interact. energy: -1.227 local terms energy: -142.070269 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -500.186038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.186038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.418055 (E_RNA) where: Base-Base interactions energy: -367.173 where: short stacking energy: -140.480 Base-Backbone interact. energy: -0.013 local terms energy: -133.736905 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -507.895077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.895077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.110249 (E_RNA) where: Base-Base interactions energy: -367.691 where: short stacking energy: -141.937 Base-Backbone interact. energy: -0.230 local terms energy: -140.189419 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -568.870239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.870239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.193757 (E_RNA) where: Base-Base interactions energy: -415.600 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.004 local terms energy: -153.652200 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -567.594346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.594346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.340636 (E_RNA) where: Base-Base interactions energy: -405.082 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.000 local terms energy: -163.258440 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -47.772 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: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -563.690578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.690578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.789379 (E_RNA) where: Base-Base interactions energy: -405.037 where: short stacking energy: -160.358 Base-Backbone interact. energy: -0.009 local terms energy: -158.743714 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -48.496 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: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -555.468093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.468093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.603084 (E_RNA) where: Base-Base interactions energy: -396.447 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.059 local terms energy: -159.933406 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -553.557716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.557716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.006828 (E_RNA) where: Base-Base interactions energy: -398.092 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.006 local terms energy: -155.908943 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -534.579272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.579272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.870471 (E_RNA) where: Base-Base interactions energy: -379.957 where: short stacking energy: -147.840 Base-Backbone interact. energy: -0.062 local terms energy: -155.088853 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -527.988816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.988816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.155533 (E_RNA) where: Base-Base interactions energy: -398.507 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.422 local terms energy: -129.226817 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -48.461 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: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -521.362356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.362356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.591211 (E_RNA) where: Base-Base interactions energy: -382.052 where: short stacking energy: -151.547 Base-Backbone interact. energy: -0.072 local terms energy: -140.171634 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -517.030769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.030769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.391853 (E_RNA) where: Base-Base interactions energy: -370.631 where: short stacking energy: -145.808 Base-Backbone interact. energy: -0.047 local terms energy: -146.713939 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -507.536641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.536641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.708962 (E_RNA) where: Base-Base interactions energy: -373.081 where: short stacking energy: -150.928 Base-Backbone interact. energy: 0.279 local terms energy: -134.906939 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -44.205 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: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -572.329557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.329557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.378732 (E_RNA) where: Base-Base interactions energy: -401.804 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.001 local terms energy: -170.573864 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -50.171 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: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -566.327802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.327802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.548307 (E_RNA) where: Base-Base interactions energy: -409.854 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.056 local terms energy: -156.639048 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -559.424386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.424386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.561518 (E_RNA) where: Base-Base interactions energy: -402.897 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.584 local terms energy: -156.365009 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -550.048466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.048466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.200326 (E_RNA) where: Base-Base interactions energy: -397.729 where: short stacking energy: -155.908 Base-Backbone interact. energy: -0.000 local terms energy: -152.470482 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -546.364469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.364469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.784682 (E_RNA) where: Base-Base interactions energy: -398.728 where: short stacking energy: -154.720 Base-Backbone interact. energy: -0.002 local terms energy: -148.054260 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -44.747 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: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -539.223694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.223694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.475762 (E_RNA) where: Base-Base interactions energy: -387.184 where: short stacking energy: -140.479 Base-Backbone interact. energy: -0.292 local terms energy: -151.999900 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -46.863 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: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -521.035362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.035362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.822197 (E_RNA) where: Base-Base interactions energy: -382.357 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.002 local terms energy: -139.674462 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.787 (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: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -513.072217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.072217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.755169 (E_RNA) where: Base-Base interactions energy: -389.649 where: short stacking energy: -152.471 Base-Backbone interact. energy: -0.005 local terms energy: -124.949601 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -506.072446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.072446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.486510 (E_RNA) where: Base-Base interactions energy: -361.048 where: short stacking energy: -136.781 Base-Backbone interact. energy: -0.301 local terms energy: -145.137340 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -498.449412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.449412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.023375 (E_RNA) where: Base-Base interactions energy: -371.212 where: short stacking energy: -140.897 Base-Backbone interact. energy: -0.107 local terms energy: -127.704461 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -568.362111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.362111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.444985 (E_RNA) where: Base-Base interactions energy: -407.011 where: short stacking energy: -157.298 Base-Backbone interact. energy: -0.001 local terms energy: -161.432933 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -564.799864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.799864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.205090 (E_RNA) where: Base-Base interactions energy: -405.603 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.291 local terms energy: -159.311087 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.713 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: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -553.434605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.434605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.694381 (E_RNA) where: Base-Base interactions energy: -406.457 where: short stacking energy: -154.479 Base-Backbone interact. energy: -0.004 local terms energy: -147.233119 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -46.239 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: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -553.570005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.570005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.129131 (E_RNA) where: Base-Base interactions energy: -397.287 where: short stacking energy: -156.185 Base-Backbone interact. energy: -0.000 local terms energy: -156.841325 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -47.784 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: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -537.760164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.760164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.210063 (E_RNA) where: Base-Base interactions energy: -388.396 where: short stacking energy: -157.375 Base-Backbone interact. energy: -1.226 local terms energy: -148.588023 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -45.267 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: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -534.575627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.575627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.915151 (E_RNA) where: Base-Base interactions energy: -387.151 where: short stacking energy: -155.651 Base-Backbone interact. energy: -0.095 local terms energy: -147.669316 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -514.459908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.459908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.264422 (E_RNA) where: Base-Base interactions energy: -378.189 where: short stacking energy: -143.921 Base-Backbone interact. energy: -0.130 local terms energy: -136.945759 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -511.234892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.234892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.465284 (E_RNA) where: Base-Base interactions energy: -374.061 where: short stacking energy: -141.147 Base-Backbone interact. energy: -0.018 local terms energy: -137.386392 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -40.709 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: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -498.228166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.228166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.626201 (E_RNA) where: Base-Base interactions energy: -362.181 where: short stacking energy: -135.378 Base-Backbone interact. energy: -0.579 local terms energy: -136.241755 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -496.317530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.317530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.721683 (E_RNA) where: Base-Base interactions energy: -371.194 where: short stacking energy: -142.143 Base-Backbone interact. energy: -0.048 local terms energy: -125.480092 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -42.547 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: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -555.362891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.362891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.808999 (E_RNA) where: Base-Base interactions energy: -402.501 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.123 local terms energy: -153.184572 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -42.432 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: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -567.140064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.140064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.302994 (E_RNA) where: Base-Base interactions energy: -403.682 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.019 local terms energy: -164.186875 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -558.520188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.520188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.755909 (E_RNA) where: Base-Base interactions energy: -400.016 where: short stacking energy: -159.993 Base-Backbone interact. energy: 0.444 local terms energy: -159.183129 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -540.878034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.878034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.176463 (E_RNA) where: Base-Base interactions energy: -390.758 where: short stacking energy: -150.856 Base-Backbone interact. energy: -0.052 local terms energy: -150.571235 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -548.732900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.732900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.770511 (E_RNA) where: Base-Base interactions energy: -395.322 where: short stacking energy: -156.160 Base-Backbone interact. energy: -0.361 local terms energy: -154.751617 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -528.023363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.023363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.133930 (E_RNA) where: Base-Base interactions energy: -387.100 where: short stacking energy: -153.601 Base-Backbone interact. energy: -0.018 local terms energy: -141.015806 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -511.101567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.101567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.313955 (E_RNA) where: Base-Base interactions energy: -375.483 where: short stacking energy: -146.251 Base-Backbone interact. energy: -0.002 local terms energy: -135.829107 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -506.865882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.865882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.478404 (E_RNA) where: Base-Base interactions energy: -361.820 where: short stacking energy: -137.268 Base-Backbone interact. energy: -0.370 local terms energy: -145.816242 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -507.990675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.990675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.948938 (E_RNA) where: Base-Base interactions energy: -369.012 where: short stacking energy: -139.881 Base-Backbone interact. energy: -0.308 local terms energy: -140.511326 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -508.600270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.600270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.212197 (E_RNA) where: Base-Base interactions energy: -363.076 where: short stacking energy: -135.497 Base-Backbone interact. energy: -0.184 local terms energy: -146.124690 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -563.314734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.314734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.577231 (E_RNA) where: Base-Base interactions energy: -411.656 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.001 local terms energy: -151.931632 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -570.288404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.288404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.649743 (E_RNA) where: Base-Base interactions energy: -407.120 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.122 local terms energy: -163.407660 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -551.391531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.391531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.593479 (E_RNA) where: Base-Base interactions energy: -406.307 where: short stacking energy: -160.073 Base-Backbone interact. energy: -0.149 local terms energy: -145.137649 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -45.930 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: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -546.658125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.658125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.966107 (E_RNA) where: Base-Base interactions energy: -393.844 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.005 local terms energy: -154.051522 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -541.519177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.519177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.046796 (E_RNA) where: Base-Base interactions energy: -399.814 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.165 local terms energy: -142.187605 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -532.902977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.902977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.628156 (E_RNA) where: Base-Base interactions energy: -384.677 where: short stacking energy: -149.120 Base-Backbone interact. energy: -0.476 local terms energy: -148.733386 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -505.623723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.623723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.735321 (E_RNA) where: Base-Base interactions energy: -378.610 where: short stacking energy: -147.470 Base-Backbone interact. energy: -0.003 local terms energy: -127.122580 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -40.608 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: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -521.992519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.992519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.526822 (E_RNA) where: Base-Base interactions energy: -389.885 where: short stacking energy: -150.367 Base-Backbone interact. energy: -0.012 local terms energy: -133.086242 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -503.600432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.600432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.024042 (E_RNA) where: Base-Base interactions energy: -365.421 where: short stacking energy: -136.639 Base-Backbone interact. energy: -0.784 local terms energy: -138.103988 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -498.274940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.274940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.397412 (E_RNA) where: Base-Base interactions energy: -362.340 where: short stacking energy: -134.651 Base-Backbone interact. energy: -0.301 local terms energy: -135.832495 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -578.939875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.939875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.021072 (E_RNA) where: Base-Base interactions energy: -414.594 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.290 local terms energy: -164.137305 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -556.185306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.185306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.233865 (E_RNA) where: Base-Base interactions energy: -402.080 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.633 local terms energy: -153.587088 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -554.696463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.696463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.838023 (E_RNA) where: Base-Base interactions energy: -399.745 where: short stacking energy: -157.657 Base-Backbone interact. energy: 1.174 local terms energy: -156.266727 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -557.194510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.194510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.880576 (E_RNA) where: Base-Base interactions energy: -396.683 where: short stacking energy: -157.867 Base-Backbone interact. energy: 0.360 local terms energy: -161.557179 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -44.590 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: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -543.089153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.089153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.740785 (E_RNA) where: Base-Base interactions energy: -395.580 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.082 local terms energy: -148.078700 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -526.032187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.032187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.146117 (E_RNA) where: Base-Base interactions energy: -382.981 where: short stacking energy: -147.383 Base-Backbone interact. energy: -0.053 local terms energy: -145.247685 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -523.942926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.942926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.186483 (E_RNA) where: Base-Base interactions energy: -372.229 where: short stacking energy: -144.698 Base-Backbone interact. energy: -0.005 local terms energy: -151.953127 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -510.297640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.297640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.954143 (E_RNA) where: Base-Base interactions energy: -375.654 where: short stacking energy: -141.635 Base-Backbone interact. energy: -0.616 local terms energy: -134.683520 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -517.693119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.693119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.010328 (E_RNA) where: Base-Base interactions energy: -385.777 where: short stacking energy: -146.809 Base-Backbone interact. energy: -0.048 local terms energy: -132.186083 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -45.203 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: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -499.856820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.856820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.070074 (E_RNA) where: Base-Base interactions energy: -364.699 where: short stacking energy: -140.076 Base-Backbone interact. energy: -0.033 local terms energy: -136.095526 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -574.007509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.007509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.343122 (E_RNA) where: Base-Base interactions energy: -416.290 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.002 local terms energy: -158.050680 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -52.293 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: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -552.252501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.252501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.627230 (E_RNA) where: Base-Base interactions energy: -397.213 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.010 local terms energy: -155.403604 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -47.046 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: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -545.153527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.153527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.291278 (E_RNA) where: Base-Base interactions energy: -388.152 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.128 local terms energy: -157.290520 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -549.271721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.271721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.362148 (E_RNA) where: Base-Base interactions energy: -402.083 where: short stacking energy: -157.107 Base-Backbone interact. energy: -0.007 local terms energy: -147.271983 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -541.527730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.527730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.813696 (E_RNA) where: Base-Base interactions energy: -398.782 where: short stacking energy: -152.541 Base-Backbone interact. energy: -0.001 local terms energy: -143.029845 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -49.077 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: 333 Temperature: 1.150000 Total energy: -517.974287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.974287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.195132 (E_RNA) where: Base-Base interactions energy: -375.699 where: short stacking energy: -143.524 Base-Backbone interact. energy: -0.004 local terms energy: -143.414300 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -526.550121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.550121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.667117 (E_RNA) where: Base-Base interactions energy: -383.659 where: short stacking energy: -149.411 Base-Backbone interact. energy: -0.001 local terms energy: -143.298460 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -512.891024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.891024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.214670 (E_RNA) where: Base-Base interactions energy: -369.693 where: short stacking energy: -142.967 Base-Backbone interact. energy: -0.122 local terms energy: -143.483199 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -498.382927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.382927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.773639 (E_RNA) where: Base-Base interactions energy: -372.451 where: short stacking energy: -143.843 Base-Backbone interact. energy: -0.013 local terms energy: -126.309505 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -45.472 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: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -479.041134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.041134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.352020 (E_RNA) where: Base-Base interactions energy: -358.634 where: short stacking energy: -128.496 Base-Backbone interact. energy: -0.019 local terms energy: -121.515492 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -574.033154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.033154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.131996 (E_RNA) where: Base-Base interactions energy: -414.216 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.001 local terms energy: -160.478877 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -568.596978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.596978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.111558 (E_RNA) where: Base-Base interactions energy: -403.237 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.002 local terms energy: -165.872644 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -560.952541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.952541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.631298 (E_RNA) where: Base-Base interactions energy: -402.600 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.005 local terms energy: -159.025669 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -49.670 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: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -548.499510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.499510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.725377 (E_RNA) where: Base-Base interactions energy: -392.049 where: short stacking energy: -154.056 Base-Backbone interact. energy: -0.286 local terms energy: -156.391057 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -48.165 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: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -542.460603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.460603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.707786 (E_RNA) where: Base-Base interactions energy: -389.304 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.141 local terms energy: -153.262510 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -47.663 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: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -526.698934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.698934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.230849 (E_RNA) where: Base-Base interactions energy: -379.578 where: short stacking energy: -144.298 Base-Backbone interact. energy: -0.030 local terms energy: -147.622456 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -44.531 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: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -524.153733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.153733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.676471 (E_RNA) where: Base-Base interactions energy: -377.562 where: short stacking energy: -143.664 Base-Backbone interact. energy: -0.007 local terms energy: -147.306167 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -516.320324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.320324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.960552 (E_RNA) where: Base-Base interactions energy: -382.207 where: short stacking energy: -151.948 Base-Backbone interact. energy: -0.003 local terms energy: -134.750041 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -483.851666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.851666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.224219 (E_RNA) where: Base-Base interactions energy: -355.506 where: short stacking energy: -124.710 Base-Backbone interact. energy: 0.025 local terms energy: -128.743419 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -496.258954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.258954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.982311 (E_RNA) where: Base-Base interactions energy: -360.511 where: short stacking energy: -128.234 Base-Backbone interact. energy: -0.312 local terms energy: -136.159367 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -40.247 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: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -566.466127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.466127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.637501 (E_RNA) where: Base-Base interactions energy: -405.565 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.001 local terms energy: -161.318970 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -560.891946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.891946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.271977 (E_RNA) where: Base-Base interactions energy: -403.561 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.012 local terms energy: -157.698966 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -49.420 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: 335 Temperature: 1.000000 Total energy: -570.068383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.068383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.376247 (E_RNA) where: Base-Base interactions energy: -408.252 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.002 local terms energy: -162.122808 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -50.083 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: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -554.063278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.063278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.302325 (E_RNA) where: Base-Base interactions energy: -395.077 where: short stacking energy: -158.432 Base-Backbone interact. energy: -0.188 local terms energy: -159.038163 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -551.036815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.036815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.164073 (E_RNA) where: Base-Base interactions energy: -399.463 where: short stacking energy: -154.479 Base-Backbone interact. energy: -0.596 local terms energy: -151.104813 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -541.167043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.167043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.558405 (E_RNA) where: Base-Base interactions energy: -387.704 where: short stacking energy: -151.721 Base-Backbone interact. energy: -0.042 local terms energy: -153.812028 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -48.763 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: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -510.855624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.855624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.380125 (E_RNA) where: Base-Base interactions energy: -369.342 where: short stacking energy: -144.399 Base-Backbone interact. energy: -0.065 local terms energy: -141.972679 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -42.106 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: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -513.981975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.981975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.384069 (E_RNA) where: Base-Base interactions energy: -374.620 where: short stacking energy: -151.606 Base-Backbone interact. energy: -0.023 local terms energy: -140.618300 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -514.202794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.202794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.370569 (E_RNA) where: Base-Base interactions energy: -361.972 where: short stacking energy: -140.852 Base-Backbone interact. energy: -0.161 local terms energy: -152.237459 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -42.973 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: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -498.176748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.176748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.867021 (E_RNA) where: Base-Base interactions energy: -366.947 where: short stacking energy: -137.207 Base-Backbone interact. energy: -0.605 local terms energy: -131.314741 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -569.932841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.932841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.111565 (E_RNA) where: Base-Base interactions energy: -412.675 where: short stacking energy: -162.210 Base-Backbone interact. energy: -0.165 local terms energy: -159.117729 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.179 (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: 336 Temperature: 0.950000 Total energy: -571.212737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.212737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.356511 (E_RNA) where: Base-Base interactions energy: -412.099 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.004 local terms energy: -159.253698 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -48.194 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: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -561.925765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.925765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.445507 (E_RNA) where: Base-Base interactions energy: -400.155 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.039 local terms energy: -162.251701 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -562.049717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.049717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.380737 (E_RNA) where: Base-Base interactions energy: -401.432 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.213 local terms energy: -160.736424 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -544.173543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.173543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.278258 (E_RNA) where: Base-Base interactions energy: -388.316 where: short stacking energy: -144.341 Base-Backbone interact. energy: -0.231 local terms energy: -155.732126 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -44.187 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: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -529.933851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.933851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.140680 (E_RNA) where: Base-Base interactions energy: -385.228 where: short stacking energy: -148.225 Base-Backbone interact. energy: -0.003 local terms energy: -144.909546 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -523.641891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.641891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.463779 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -152.288 Base-Backbone interact. energy: -0.049 local terms energy: -156.736870 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -46.061 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: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -516.776144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.776144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.588619 (E_RNA) where: Base-Base interactions energy: -375.772 where: short stacking energy: -148.395 Base-Backbone interact. energy: -0.003 local terms energy: -141.814487 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -524.545853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.545853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.921697 (E_RNA) where: Base-Base interactions energy: -385.594 where: short stacking energy: -147.773 Base-Backbone interact. energy: -0.014 local terms energy: -139.313628 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -510.900413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.900413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.066157 (E_RNA) where: Base-Base interactions energy: -368.483 where: short stacking energy: -137.957 Base-Backbone interact. energy: -0.505 local terms energy: -142.078262 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -43.091 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: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -575.659020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.659020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.143975 (E_RNA) where: Base-Base interactions energy: -409.366 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.001 local terms energy: -166.795102 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -565.285550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.285550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.529923 (E_RNA) where: Base-Base interactions energy: -401.396 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.140 local terms energy: -163.993903 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -52.184 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: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -570.305852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.305852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.701695 (E_RNA) where: Base-Base interactions energy: -405.417 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.029 local terms energy: -165.255666 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -46.635 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: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -551.585493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.585493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.839493 (E_RNA) where: Base-Base interactions energy: -402.360 where: short stacking energy: -159.931 Base-Backbone interact. energy: -0.003 local terms energy: -150.185710 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -547.220985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.220985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.760671 (E_RNA) where: Base-Base interactions energy: -389.758 where: short stacking energy: -151.892 Base-Backbone interact. energy: -0.003 local terms energy: -157.999530 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -532.650749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.650749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.990200 (E_RNA) where: Base-Base interactions energy: -386.618 where: short stacking energy: -152.369 Base-Backbone interact. energy: -0.013 local terms energy: -146.359670 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -532.054354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.054354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.586120 (E_RNA) where: Base-Base interactions energy: -386.194 where: short stacking energy: -151.850 Base-Backbone interact. energy: -0.302 local terms energy: -146.089590 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -501.875332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.875332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.156539 (E_RNA) where: Base-Base interactions energy: -368.476 where: short stacking energy: -139.659 Base-Backbone interact. energy: -0.023 local terms energy: -134.823623 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -501.050009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.050009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.424269 (E_RNA) where: Base-Base interactions energy: -354.649 where: short stacking energy: -133.964 Base-Backbone interact. energy: -0.003 local terms energy: -148.643186 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -507.984167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.984167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.516713 (E_RNA) where: Base-Base interactions energy: -379.014 where: short stacking energy: -147.753 Base-Backbone interact. energy: -0.008 local terms energy: -129.494779 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -574.955036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.955036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.167818 (E_RNA) where: Base-Base interactions energy: -417.453 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.001 local terms energy: -159.809532 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -572.961843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.961843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.725908 (E_RNA) where: Base-Base interactions energy: -410.058 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.002 local terms energy: -163.961186 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -554.709650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.709650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.110897 (E_RNA) where: Base-Base interactions energy: -404.703 where: short stacking energy: -155.410 Base-Backbone interact. energy: -0.542 local terms energy: -149.865610 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -557.497878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.497878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.609921 (E_RNA) where: Base-Base interactions energy: -400.878 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.003 local terms energy: -156.728399 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -47.978 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: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -538.780355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.780355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.243597 (E_RNA) where: Base-Base interactions energy: -394.466 where: short stacking energy: -157.885 Base-Backbone interact. energy: -0.384 local terms energy: -144.393330 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -528.126071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.126071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.113298 (E_RNA) where: Base-Base interactions energy: -390.406 where: short stacking energy: -152.151 Base-Backbone interact. energy: -0.101 local terms energy: -138.606861 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -43.784 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: 338 Temperature: 1.200000 Total energy: -501.633406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.633406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.899150 (E_RNA) where: Base-Base interactions energy: -378.652 where: short stacking energy: -142.822 Base-Backbone interact. energy: -0.129 local terms energy: -123.118269 where: bonds (distance) C4'-P energy: -6.964 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -516.020003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.020003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.028929 (E_RNA) where: Base-Base interactions energy: -371.533 where: short stacking energy: -149.184 Base-Backbone interact. energy: -0.046 local terms energy: -145.449357 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -46.888 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: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -505.134202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.134202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.955382 (E_RNA) where: Base-Base interactions energy: -366.677 where: short stacking energy: -136.860 Base-Backbone interact. energy: 0.887 local terms energy: -143.104459 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.939 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -489.068823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.068823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.386735 (E_RNA) where: Base-Base interactions energy: -356.404 where: short stacking energy: -136.469 Base-Backbone interact. energy: -0.023 local terms energy: -132.959980 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -40.839 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: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -575.490780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.490780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.969590 (E_RNA) where: Base-Base interactions energy: -414.462 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.006 local terms energy: -161.974499 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -552.063742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.063742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.758375 (E_RNA) where: Base-Base interactions energy: -389.637 where: short stacking energy: -149.800 Base-Backbone interact. energy: -0.124 local terms energy: -162.997055 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -46.794 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: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -554.145980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.145980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.339927 (E_RNA) where: Base-Base interactions energy: -393.758 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.290 local terms energy: -160.291661 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -559.365474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.365474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.486268 (E_RNA) where: Base-Base interactions energy: -404.325 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.000 local terms energy: -155.161029 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -48.780 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: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -530.673561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.673561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.089352 (E_RNA) where: Base-Base interactions energy: -384.399 where: short stacking energy: -150.266 Base-Backbone interact. energy: 0.431 local terms energy: -147.121426 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -46.456 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: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -527.081778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.081778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.365407 (E_RNA) where: Base-Base interactions energy: -388.379 where: short stacking energy: -148.127 Base-Backbone interact. energy: -0.038 local terms energy: -138.948190 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -511.453311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.453311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.155949 (E_RNA) where: Base-Base interactions energy: -383.107 where: short stacking energy: -150.287 Base-Backbone interact. energy: 0.043 local terms energy: -129.092059 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -496.537990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.537990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.757110 (E_RNA) where: Base-Base interactions energy: -382.709 where: short stacking energy: -145.976 Base-Backbone interact. energy: -0.420 local terms energy: -116.615440 where: bonds (distance) C4'-P energy: -7.211 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.987 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -507.890452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.890452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.135276 (E_RNA) where: Base-Base interactions energy: -377.395 where: short stacking energy: -144.695 Base-Backbone interact. energy: 0.363 local terms energy: -131.103543 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -44.158 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: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -493.428110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.428110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.907247 (E_RNA) where: Base-Base interactions energy: -360.632 where: short stacking energy: -135.472 Base-Backbone interact. energy: -0.008 local terms energy: -133.268146 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -45.114 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: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -585.406408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.406408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.620273 (E_RNA) where: Base-Base interactions energy: -418.344 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.041 local terms energy: -167.235105 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -51.804 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: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -565.870578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.870578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.963277 (E_RNA) where: Base-Base interactions energy: -403.812 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.068 local terms energy: -162.083786 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -46.993 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: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -569.687133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.687133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.317754 (E_RNA) where: Base-Base interactions energy: -403.118 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.001 local terms energy: -167.199352 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -48.788 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: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -556.101096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.101096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.330769 (E_RNA) where: Base-Base interactions energy: -402.734 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.165 local terms energy: -153.432148 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -48.567 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: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -533.764944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.764944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.918197 (E_RNA) where: Base-Base interactions energy: -382.024 where: short stacking energy: -148.598 Base-Backbone interact. energy: 0.537 local terms energy: -152.431572 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -537.858695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.858695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.156621 (E_RNA) where: Base-Base interactions energy: -386.668 where: short stacking energy: -155.502 Base-Backbone interact. energy: -0.002 local terms energy: -151.487504 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -506.488837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.488837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.928766 (E_RNA) where: Base-Base interactions energy: -377.741 where: short stacking energy: -145.929 Base-Backbone interact. energy: -0.014 local terms energy: -129.174109 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -44.276 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: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -522.241548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.241548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.680149 (E_RNA) where: Base-Base interactions energy: -385.892 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.064 local terms energy: -136.724049 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -497.463515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.463515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.798758 (E_RNA) where: Base-Base interactions energy: -363.115 where: short stacking energy: -135.462 Base-Backbone interact. energy: 0.805 local terms energy: -135.489066 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -42.726 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: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -503.481953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.481953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.377567 (E_RNA) where: Base-Base interactions energy: -366.228 where: short stacking energy: -144.539 Base-Backbone interact. energy: -0.020 local terms energy: -138.129403 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -45.209 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: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -573.448953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.448953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.513527 (E_RNA) where: Base-Base interactions energy: -414.210 where: short stacking energy: -162.223 Base-Backbone interact. energy: -0.001 local terms energy: -163.215642 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.914 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -568.408435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.408435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.656282 (E_RNA) where: Base-Base interactions energy: -406.303 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.265 local terms energy: -162.088387 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -552.444744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.444744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.311467 (E_RNA) where: Base-Base interactions energy: -396.335 where: short stacking energy: -155.838 Base-Backbone interact. energy: -0.066 local terms energy: -156.910734 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -544.932763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.932763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.772536 (E_RNA) where: Base-Base interactions energy: -394.309 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.027 local terms energy: -151.449070 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.840 (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: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -536.115937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.115937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.208986 (E_RNA) where: Base-Base interactions energy: -392.261 where: short stacking energy: -150.623 Base-Backbone interact. energy: -0.141 local terms energy: -147.017422 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.210 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -540.850380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.850380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.021534 (E_RNA) where: Base-Base interactions energy: -393.452 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.122 local terms energy: -147.447239 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -47.431 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: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -514.576503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.576503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.767384 (E_RNA) where: Base-Base interactions energy: -365.349 where: short stacking energy: -139.218 Base-Backbone interact. energy: -0.140 local terms energy: -150.053289 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -502.669178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.669178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.475937 (E_RNA) where: Base-Base interactions energy: -370.398 where: short stacking energy: -145.576 Base-Backbone interact. energy: -0.248 local terms energy: -132.830633 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -496.178133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.178133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.797684 (E_RNA) where: Base-Base interactions energy: -358.944 where: short stacking energy: -139.065 Base-Backbone interact. energy: -0.015 local terms energy: -137.838598 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -42.380 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: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -507.200011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.200011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.805728 (E_RNA) where: Base-Base interactions energy: -371.572 where: short stacking energy: -139.161 Base-Backbone interact. energy: 0.817 local terms energy: -137.050672 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -44.316 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: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -574.427221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.427221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.563869 (E_RNA) where: Base-Base interactions energy: -409.882 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.317 local terms energy: -164.364934 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -52.227 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: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -569.818665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.818665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.882296 (E_RNA) where: Base-Base interactions energy: -406.382 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.004 local terms energy: -163.691295 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -558.449997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.449997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.808092 (E_RNA) where: Base-Base interactions energy: -406.117 where: short stacking energy: -161.349 Base-Backbone interact. energy: 0.063 local terms energy: -152.754330 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -48.777 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: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -551.565806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.565806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.938661 (E_RNA) where: Base-Base interactions energy: -393.926 where: short stacking energy: -155.646 Base-Backbone interact. energy: -0.052 local terms energy: -157.961319 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -46.477 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: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -541.908692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.908692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.516947 (E_RNA) where: Base-Base interactions energy: -389.215 where: short stacking energy: -153.792 Base-Backbone interact. energy: -0.009 local terms energy: -153.292984 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -46.891 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: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -527.705153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.705153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.947221 (E_RNA) where: Base-Base interactions energy: -387.266 where: short stacking energy: -153.404 Base-Backbone interact. energy: -0.311 local terms energy: -140.370855 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -502.496644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.496644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.739723 (E_RNA) where: Base-Base interactions energy: -362.502 where: short stacking energy: -136.414 Base-Backbone interact. energy: -0.495 local terms energy: -139.742672 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -511.124477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.124477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.554012 (E_RNA) where: Base-Base interactions energy: -371.984 where: short stacking energy: -147.574 Base-Backbone interact. energy: -0.006 local terms energy: -139.563865 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -43.001 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: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -507.015046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.015046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.238713 (E_RNA) where: Base-Base interactions energy: -377.886 where: short stacking energy: -148.000 Base-Backbone interact. energy: 3.014 local terms energy: -132.790996 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.224 (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: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -494.733389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.733389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.092644 (E_RNA) where: Base-Base interactions energy: -357.931 where: short stacking energy: -131.774 Base-Backbone interact. energy: -0.784 local terms energy: -136.378121 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -578.071836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.071836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.279700 (E_RNA) where: Base-Base interactions energy: -412.668 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.047 local terms energy: -165.564947 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -573.702976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.702976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.008095 (E_RNA) where: Base-Base interactions energy: -411.072 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.005 local terms energy: -163.176187 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -553.130506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.130506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.527526 (E_RNA) where: Base-Base interactions energy: -395.965 where: short stacking energy: -153.549 Base-Backbone interact. energy: -0.183 local terms energy: -157.378597 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -46.575 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: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -552.262671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.262671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.625543 (E_RNA) where: Base-Base interactions energy: -395.402 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.675 local terms energy: -156.548910 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -48.019 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: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -541.752380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.752380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.966947 (E_RNA) where: Base-Base interactions energy: -381.240 where: short stacking energy: -150.555 Base-Backbone interact. energy: -0.060 local terms energy: -160.666859 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -48.025 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: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -498.037756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.037756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.476084 (E_RNA) where: Base-Base interactions energy: -370.678 where: short stacking energy: -147.259 Base-Backbone interact. energy: -0.321 local terms energy: -127.477342 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -40.589 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: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -521.860681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.860681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.074641 (E_RNA) where: Base-Base interactions energy: -380.943 where: short stacking energy: -145.959 Base-Backbone interact. energy: -0.088 local terms energy: -141.197249 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -506.037082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.037082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.893393 (E_RNA) where: Base-Base interactions energy: -372.678 where: short stacking energy: -149.065 Base-Backbone interact. energy: -0.299 local terms energy: -133.916457 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -515.428645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.428645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.297830 (E_RNA) where: Base-Base interactions energy: -386.665 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.149 local terms energy: -130.132505 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -493.313300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.313300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.565302 (E_RNA) where: Base-Base interactions energy: -360.668 where: short stacking energy: -139.802 Base-Backbone interact. energy: -0.220 local terms energy: -133.076400 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -576.033525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.033525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.114161 (E_RNA) where: Base-Base interactions energy: -413.801 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.002 local terms energy: -162.311301 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -567.306483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.306483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.879484 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.003 local terms energy: -170.397687 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -52.275 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: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -559.974867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.974867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.234255 (E_RNA) where: Base-Base interactions energy: -408.578 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.008 local terms energy: -151.647969 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -50.404 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: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -543.072330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.072330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.958692 (E_RNA) where: Base-Base interactions energy: -395.638 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.095 local terms energy: -148.226099 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -536.800534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.800534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.170285 (E_RNA) where: Base-Base interactions energy: -382.517 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.001 local terms energy: -154.652733 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -47.209 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: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -538.311930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.311930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.776296 (E_RNA) where: Base-Base interactions energy: -394.709 where: short stacking energy: -157.479 Base-Backbone interact. energy: -0.087 local terms energy: -143.980768 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -44.341 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: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -513.502158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.502158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.063723 (E_RNA) where: Base-Base interactions energy: -375.868 where: short stacking energy: -146.171 Base-Backbone interact. energy: -0.196 local terms energy: -137.999703 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -495.985629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.985629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.673483 (E_RNA) where: Base-Base interactions energy: -364.804 where: short stacking energy: -143.512 Base-Backbone interact. energy: -0.820 local terms energy: -131.049862 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -516.574867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.574867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.838013 (E_RNA) where: Base-Base interactions energy: -380.999 where: short stacking energy: -151.987 Base-Backbone interact. energy: -0.005 local terms energy: -136.721024 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -499.350757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.350757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.988570 (E_RNA) where: Base-Base interactions energy: -359.808 where: short stacking energy: -133.211 Base-Backbone interact. energy: -0.101 local terms energy: -140.243253 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -570.845649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.845649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.113567 (E_RNA) where: Base-Base interactions energy: -410.512 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.006 local terms energy: -161.888540 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -564.745664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.745664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.783300 (E_RNA) where: Base-Base interactions energy: -405.269 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.004 local terms energy: -159.510090 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -560.094846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.094846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.467898 (E_RNA) where: Base-Base interactions energy: -403.994 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.025 local terms energy: -156.448267 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -543.531119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.531119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.038097 (E_RNA) where: Base-Base interactions energy: -393.195 where: short stacking energy: -148.639 Base-Backbone interact. energy: -0.085 local terms energy: -150.758415 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -47.647 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: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -546.611411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.611411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.944580 (E_RNA) where: Base-Base interactions energy: -402.006 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.012 local terms energy: -144.926308 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -524.790121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.790121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.419097 (E_RNA) where: Base-Base interactions energy: -384.880 where: short stacking energy: -149.385 Base-Backbone interact. energy: -0.004 local terms energy: -140.534893 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -515.153991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.153991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.747777 (E_RNA) where: Base-Base interactions energy: -389.254 where: short stacking energy: -156.941 Base-Backbone interact. energy: -0.177 local terms energy: -126.316789 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -44.846 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: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -523.002966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.002966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.424607 (E_RNA) where: Base-Base interactions energy: -381.527 where: short stacking energy: -146.431 Base-Backbone interact. energy: -0.209 local terms energy: -141.689485 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -42.423 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: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -508.254656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.254656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.881146 (E_RNA) where: Base-Base interactions energy: -375.090 where: short stacking energy: -150.958 Base-Backbone interact. energy: -0.163 local terms energy: -133.726844 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -511.457968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.457968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.957288 (E_RNA) where: Base-Base interactions energy: -380.608 where: short stacking energy: -140.837 Base-Backbone interact. energy: 0.053 local terms energy: -131.402648 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -568.155338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.155338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.462214 (E_RNA) where: Base-Base interactions energy: -406.076 where: short stacking energy: -156.625 Base-Backbone interact. energy: -0.001 local terms energy: -162.387611 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -567.392698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.392698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.580546 (E_RNA) where: Base-Base interactions energy: -401.662 where: short stacking energy: -153.070 Base-Backbone interact. energy: -0.156 local terms energy: -165.762667 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -47.941 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: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -560.773312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.773312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.996179 (E_RNA) where: Base-Base interactions energy: -408.989 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.157 local terms energy: -151.850212 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -547.602952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.602952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.766129 (E_RNA) where: Base-Base interactions energy: -394.000 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.049 local terms energy: -153.717709 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -534.407989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.407989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.031901 (E_RNA) where: Base-Base interactions energy: -383.678 where: short stacking energy: -150.411 Base-Backbone interact. energy: -0.002 local terms energy: -151.351743 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -43.608 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: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -543.333427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.333427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.424687 (E_RNA) where: Base-Base interactions energy: -389.734 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.001 local terms energy: -153.689705 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -524.981254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.981254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.530836 (E_RNA) where: Base-Base interactions energy: -374.924 where: short stacking energy: -145.786 Base-Backbone interact. energy: -0.008 local terms energy: -150.598951 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -532.984190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.984190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.248851 (E_RNA) where: Base-Base interactions energy: -382.554 where: short stacking energy: -149.911 Base-Backbone interact. energy: -0.007 local terms energy: -150.687736 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -501.551203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.551203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.800957 (E_RNA) where: Base-Base interactions energy: -379.576 where: short stacking energy: -148.205 Base-Backbone interact. energy: -0.284 local terms energy: -122.108343 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -502.689357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.689357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.196626 (E_RNA) where: Base-Base interactions energy: -360.248 where: short stacking energy: -145.566 Base-Backbone interact. energy: -0.003 local terms energy: -142.945479 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -44.320 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: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -576.746174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.746174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.849308 (E_RNA) where: Base-Base interactions energy: -411.716 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.310 local terms energy: -164.823054 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -559.761176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.761176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.190885 (E_RNA) where: Base-Base interactions energy: -406.737 where: short stacking energy: -152.182 Base-Backbone interact. energy: -0.056 local terms energy: -153.397220 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -563.910199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.910199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.044736 (E_RNA) where: Base-Base interactions energy: -403.057 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.005 local terms energy: -160.983561 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -543.123476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.123476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.292792 (E_RNA) where: Base-Base interactions energy: -391.388 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.210 local terms energy: -151.695418 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -44.869 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: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -541.774371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.774371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.618836 (E_RNA) where: Base-Base interactions energy: -385.462 where: short stacking energy: -151.586 Base-Backbone interact. energy: -0.343 local terms energy: -156.813634 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -529.094465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.094465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.531016 (E_RNA) where: Base-Base interactions energy: -395.118 where: short stacking energy: -154.441 Base-Backbone interact. energy: -0.002 local terms energy: -134.411193 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -44.043 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: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -521.389782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.389782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.005788 (E_RNA) where: Base-Base interactions energy: -381.249 where: short stacking energy: -149.775 Base-Backbone interact. energy: 0.605 local terms energy: -141.361867 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -46.615 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: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -523.190509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.190509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.936143 (E_RNA) where: Base-Base interactions energy: -377.116 where: short stacking energy: -146.414 Base-Backbone interact. energy: -0.056 local terms energy: -146.764589 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -48.339 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: 347 Temperature: 1.300000 Total energy: -490.289811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.289811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.518664 (E_RNA) where: Base-Base interactions energy: -361.736 where: short stacking energy: -141.119 Base-Backbone interact. energy: -0.169 local terms energy: -134.095844 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.482 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -496.384379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.384379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.897034 (E_RNA) where: Base-Base interactions energy: -367.614 where: short stacking energy: -145.425 Base-Backbone interact. energy: -0.209 local terms energy: -129.074200 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -570.914331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.914331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.297190 (E_RNA) where: Base-Base interactions energy: -407.247 where: short stacking energy: -171.591 Base-Backbone interact. energy: -0.115 local terms energy: -164.066307 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -552.608562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.608562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.114664 (E_RNA) where: Base-Base interactions energy: -402.024 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.007 local terms energy: -151.084290 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -566.394519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.394519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.558436 (E_RNA) where: Base-Base interactions energy: -412.118 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.410 local terms energy: -154.388876 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -543.202452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.202452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.607989 (E_RNA) where: Base-Base interactions energy: -383.220 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.002 local terms energy: -160.386013 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -47.653 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: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -557.221961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.221961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.461412 (E_RNA) where: Base-Base interactions energy: -409.589 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.001 local terms energy: -147.870966 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -520.066622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.066622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.169438 (E_RNA) where: Base-Base interactions energy: -382.660 where: short stacking energy: -145.781 Base-Backbone interact. energy: -0.005 local terms energy: -137.504318 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -528.239525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.239525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.589874 (E_RNA) where: Base-Base interactions energy: -377.837 where: short stacking energy: -150.078 Base-Backbone interact. energy: -0.007 local terms energy: -150.745478 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -517.983932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.983932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.446248 (E_RNA) where: Base-Base interactions energy: -366.291 where: short stacking energy: -140.698 Base-Backbone interact. energy: -0.483 local terms energy: -151.672087 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -514.886021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.886021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.555097 (E_RNA) where: Base-Base interactions energy: -374.140 where: short stacking energy: -146.592 Base-Backbone interact. energy: -0.712 local terms energy: -140.703921 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -45.236 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: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -492.095617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.095617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.011860 (E_RNA) where: Base-Base interactions energy: -354.165 where: short stacking energy: -134.286 Base-Backbone interact. energy: 0.172 local terms energy: -140.575823 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -574.985004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.985004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.281063 (E_RNA) where: Base-Base interactions energy: -413.294 where: short stacking energy: -165.438 Base-Backbone interact. energy: 0.277 local terms energy: -162.860655 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -570.407983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.407983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.561575 (E_RNA) where: Base-Base interactions energy: -412.728 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.001 local terms energy: -158.115724 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -556.081411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.081411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.269319 (E_RNA) where: Base-Base interactions energy: -398.238 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.158 local terms energy: -157.873199 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -45.875 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: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -555.609889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.609889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.831805 (E_RNA) where: Base-Base interactions energy: -405.925 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.001 local terms energy: -149.905317 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.003 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: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -536.228453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.228453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.578239 (E_RNA) where: Base-Base interactions energy: -392.096 where: short stacking energy: -156.235 Base-Backbone interact. energy: -0.003 local terms energy: -144.478917 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -45.028 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: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -541.903326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.903326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.114110 (E_RNA) where: Base-Base interactions energy: -388.958 where: short stacking energy: -153.745 Base-Backbone interact. energy: -0.045 local terms energy: -153.111870 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -45.771 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: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -519.824064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.824064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.411323 (E_RNA) where: Base-Base interactions energy: -382.649 where: short stacking energy: -149.664 Base-Backbone interact. energy: -0.002 local terms energy: -137.760684 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -45.172 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: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -526.634842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.634842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.208885 (E_RNA) where: Base-Base interactions energy: -386.754 where: short stacking energy: -153.968 Base-Backbone interact. energy: -0.001 local terms energy: -140.453540 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -521.052216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.052216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.313227 (E_RNA) where: Base-Base interactions energy: -380.299 where: short stacking energy: -145.178 Base-Backbone interact. energy: -0.001 local terms energy: -141.012753 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -46.937 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: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -499.397427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.397427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.101687 (E_RNA) where: Base-Base interactions energy: -371.610 where: short stacking energy: -143.845 Base-Backbone interact. energy: -0.108 local terms energy: -130.084981 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -583.508484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.508484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.775208 (E_RNA) where: Base-Base interactions energy: -417.923 where: short stacking energy: -170.191 Base-Backbone interact. energy: 0.220 local terms energy: -166.531449 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -561.340672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.340672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.698469 (E_RNA) where: Base-Base interactions energy: -400.553 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.001 local terms energy: -161.144213 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -560.607389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.607389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.805200 (E_RNA) where: Base-Base interactions energy: -408.161 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.413 local terms energy: -152.231136 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -546.335820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.335820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.406501 (E_RNA) where: Base-Base interactions energy: -397.902 where: short stacking energy: -155.222 Base-Backbone interact. energy: -0.011 local terms energy: -148.493918 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -48.079 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: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -551.025636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.025636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.280388 (E_RNA) where: Base-Base interactions energy: -391.498 where: short stacking energy: -154.831 Base-Backbone interact. energy: -0.001 local terms energy: -159.781116 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -553.794899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.794899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.224743 (E_RNA) where: Base-Base interactions energy: -397.176 where: short stacking energy: -161.210 Base-Backbone interact. energy: 0.414 local terms energy: -157.463161 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -525.770618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.770618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.390163 (E_RNA) where: Base-Base interactions energy: -379.563 where: short stacking energy: -146.053 Base-Backbone interact. energy: -0.032 local terms energy: -146.795297 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -45.158 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: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -519.832654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.832654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.210541 (E_RNA) where: Base-Base interactions energy: -367.300 where: short stacking energy: -145.962 Base-Backbone interact. energy: -0.008 local terms energy: -152.903074 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -46.783 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: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -514.454275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.454275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.773674 (E_RNA) where: Base-Base interactions energy: -384.437 where: short stacking energy: -152.672 Base-Backbone interact. energy: -0.005 local terms energy: -131.285253 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -9.075 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -488.331088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.331088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.832830 (E_RNA) where: Base-Base interactions energy: -366.622 where: short stacking energy: -137.802 Base-Backbone interact. energy: -0.318 local terms energy: -121.892463 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -44.045 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: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -583.085653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.085653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.421330 (E_RNA) where: Base-Base interactions energy: -418.606 where: short stacking energy: -171.027 Base-Backbone interact. energy: -0.001 local terms energy: -164.814756 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -51.839 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: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -563.161351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.161351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.231511 (E_RNA) where: Base-Base interactions energy: -402.932 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.001 local terms energy: -161.086476 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -566.119658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.119658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.483265 (E_RNA) where: Base-Base interactions energy: -412.407 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.009 local terms energy: -154.067979 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -546.492777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.492777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.121469 (E_RNA) where: Base-Base interactions energy: -391.626 where: short stacking energy: -159.844 Base-Backbone interact. energy: -0.001 local terms energy: -155.494726 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -48.328 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: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -539.409483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.409483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.583505 (E_RNA) where: Base-Base interactions energy: -392.984 where: short stacking energy: -151.115 Base-Backbone interact. energy: -0.087 local terms energy: -146.512741 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -524.800554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.800554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.144606 (E_RNA) where: Base-Base interactions energy: -374.257 where: short stacking energy: -146.579 Base-Backbone interact. energy: -0.180 local terms energy: -150.707775 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -48.526 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: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -526.259466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.259466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.637009 (E_RNA) where: Base-Base interactions energy: -393.865 where: short stacking energy: -153.996 Base-Backbone interact. energy: -0.008 local terms energy: -132.764243 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -46.047 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: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -521.208931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.208931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.360419 (E_RNA) where: Base-Base interactions energy: -377.249 where: short stacking energy: -149.059 Base-Backbone interact. energy: -0.234 local terms energy: -143.877083 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -43.627 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: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -513.112977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.112977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.357430 (E_RNA) where: Base-Base interactions energy: -365.999 where: short stacking energy: -146.373 Base-Backbone interact. energy: -0.004 local terms energy: -147.354311 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -41.994 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: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -500.521240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.521240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.156756 (E_RNA) where: Base-Base interactions energy: -360.057 where: short stacking energy: -141.146 Base-Backbone interact. energy: -0.514 local terms energy: -140.586044 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -571.786026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.786026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.842334 (E_RNA) where: Base-Base interactions energy: -408.286 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.008 local terms energy: -164.269340 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -569.958992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.958992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.409205 (E_RNA) where: Base-Base interactions energy: -404.594 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.002 local terms energy: -165.813805 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -550.997979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.997979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.471614 (E_RNA) where: Base-Base interactions energy: -398.311 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.011 local terms energy: -153.149515 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -550.851841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.851841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.309085 (E_RNA) where: Base-Base interactions energy: -398.435 where: short stacking energy: -157.621 Base-Backbone interact. energy: -0.032 local terms energy: -152.842038 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -47.860 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: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -544.012371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.012371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.679899 (E_RNA) where: Base-Base interactions energy: -395.724 where: short stacking energy: -156.374 Base-Backbone interact. energy: -0.055 local terms energy: -148.901393 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -48.716 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: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -537.336318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.336318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.634579 (E_RNA) where: Base-Base interactions energy: -384.542 where: short stacking energy: -149.635 Base-Backbone interact. energy: 0.044 local terms energy: -153.136359 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -517.229707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.229707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.156248 (E_RNA) where: Base-Base interactions energy: -376.704 where: short stacking energy: -146.831 Base-Backbone interact. energy: -0.064 local terms energy: -141.387915 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -46.045 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: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -520.506417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.506417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.868219 (E_RNA) where: Base-Base interactions energy: -383.127 where: short stacking energy: -143.702 Base-Backbone interact. energy: 1.036 local terms energy: -138.777740 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -508.441217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.441217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.010404 (E_RNA) where: Base-Base interactions energy: -373.411 where: short stacking energy: -147.471 Base-Backbone interact. energy: -0.041 local terms energy: -135.558089 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -507.619566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.619566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.917910 (E_RNA) where: Base-Base interactions energy: -378.407 where: short stacking energy: -140.824 Base-Backbone interact. energy: -0.003 local terms energy: -130.692994 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -574.623724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.623724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.817100 (E_RNA) where: Base-Base interactions energy: -409.156 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.479 local terms energy: -165.181995 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -51.157 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: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -565.895993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.895993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.561804 (E_RNA) where: Base-Base interactions energy: -410.035 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.002 local terms energy: -156.524628 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -555.597324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.597324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.242551 (E_RNA) where: Base-Base interactions energy: -397.741 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.125 local terms energy: -158.375985 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -48.689 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: 353 Temperature: 1.050000 Total energy: -562.252484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.252484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.626783 (E_RNA) where: Base-Base interactions energy: -398.658 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.009 local terms energy: -163.960140 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -45.992 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: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -550.943194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.943194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.059851 (E_RNA) where: Base-Base interactions energy: -391.310 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.577 local terms energy: -159.173455 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -524.325134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.325134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.828916 (E_RNA) where: Base-Base interactions energy: -382.106 where: short stacking energy: -148.767 Base-Backbone interact. energy: -0.131 local terms energy: -142.592049 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -530.429216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.429216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.002856 (E_RNA) where: Base-Base interactions energy: -380.423 where: short stacking energy: -150.364 Base-Backbone interact. energy: -0.055 local terms energy: -150.645843 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -531.621325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.621325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.715834 (E_RNA) where: Base-Base interactions energy: -396.767 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.255 local terms energy: -134.694523 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -48.305 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: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -498.630760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.630760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.834566 (E_RNA) where: Base-Base interactions energy: -367.758 where: short stacking energy: -143.061 Base-Backbone interact. energy: 0.297 local terms energy: -131.373028 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -518.491792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.491792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.947128 (E_RNA) where: Base-Base interactions energy: -382.798 where: short stacking energy: -147.759 Base-Backbone interact. energy: -0.012 local terms energy: -136.137276 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -44.598 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: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -570.455524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.455524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.598010 (E_RNA) where: Base-Base interactions energy: -407.224 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.283 local terms energy: -163.090568 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -49.014 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: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -558.566911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.566911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.746289 (E_RNA) where: Base-Base interactions energy: -398.952 where: short stacking energy: -158.229 Base-Backbone interact. energy: -0.000 local terms energy: -160.062509 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -552.760089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.760089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.832687 (E_RNA) where: Base-Base interactions energy: -397.784 where: short stacking energy: -151.922 Base-Backbone interact. energy: -0.163 local terms energy: -154.885543 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -42.425 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: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -551.476336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.476336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.569719 (E_RNA) where: Base-Base interactions energy: -396.676 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.002 local terms energy: -154.892420 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -49.763 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: 354 Temperature: 1.100000 Total energy: -547.685422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.685422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.471480 (E_RNA) where: Base-Base interactions energy: -396.156 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.004 local terms energy: -152.311061 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -525.813740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.813740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.637039 (E_RNA) where: Base-Base interactions energy: -384.457 where: short stacking energy: -145.843 Base-Backbone interact. energy: -0.016 local terms energy: -142.493953 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -532.298665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.298665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.142513 (E_RNA) where: Base-Base interactions energy: -386.868 where: short stacking energy: -155.236 Base-Backbone interact. energy: -0.001 local terms energy: -146.273561 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -520.956444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.956444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.594106 (E_RNA) where: Base-Base interactions energy: -377.229 where: short stacking energy: -145.295 Base-Backbone interact. energy: 0.578 local terms energy: -144.942722 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -43.333 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: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -512.742802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.742802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.211356 (E_RNA) where: Base-Base interactions energy: -380.253 where: short stacking energy: -145.473 Base-Backbone interact. energy: -0.002 local terms energy: -132.957078 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -480.218707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.218707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.397723 (E_RNA) where: Base-Base interactions energy: -363.138 where: short stacking energy: -132.814 Base-Backbone interact. energy: -0.340 local terms energy: -116.932474 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -579.909617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.909617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.232258 (E_RNA) where: Base-Base interactions energy: -419.266 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.086 local terms energy: -160.879588 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -563.782661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.782661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.186653 (E_RNA) where: Base-Base interactions energy: -411.261 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.155 local terms energy: -152.811048 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -566.509857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.509857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.591268 (E_RNA) where: Base-Base interactions energy: -411.270 where: short stacking energy: -165.839 Base-Backbone interact. energy: -0.007 local terms energy: -159.835840 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.521 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -551.472640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.472640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.782817 (E_RNA) where: Base-Base interactions energy: -400.710 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.243 local terms energy: -150.829843 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -556.531169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.531169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.680070 (E_RNA) where: Base-Base interactions energy: -395.342 where: short stacking energy: -155.369 Base-Backbone interact. energy: -0.204 local terms energy: -162.538526 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -523.698352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.698352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.175367 (E_RNA) where: Base-Base interactions energy: -380.903 where: short stacking energy: -145.479 Base-Backbone interact. energy: -0.006 local terms energy: -143.267085 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -44.486 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: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -510.913410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.913410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.289135 (E_RNA) where: Base-Base interactions energy: -374.990 where: short stacking energy: -141.313 Base-Backbone interact. energy: -0.029 local terms energy: -136.539075 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -43.918 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -510.657031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.657031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.040467 (E_RNA) where: Base-Base interactions energy: -371.754 where: short stacking energy: -142.505 Base-Backbone interact. energy: -0.305 local terms energy: -138.981176 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -522.180904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.180904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.709463 (E_RNA) where: Base-Base interactions energy: -375.079 where: short stacking energy: -144.337 Base-Backbone interact. energy: -0.004 local terms energy: -148.626730 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -486.128045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.128045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.445930 (E_RNA) where: Base-Base interactions energy: -357.784 where: short stacking energy: -130.996 Base-Backbone interact. energy: -0.089 local terms energy: -128.724493 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -581.980835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.980835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.197093 (E_RNA) where: Base-Base interactions energy: -420.613 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.004 local terms energy: -161.579949 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -51.669 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: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -564.835135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.835135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.952790 (E_RNA) where: Base-Base interactions energy: -405.169 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.014 local terms energy: -160.255237 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -555.434646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.434646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.641656 (E_RNA) where: Base-Base interactions energy: -398.948 where: short stacking energy: -152.371 Base-Backbone interact. energy: -0.007 local terms energy: -156.686668 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -545.002154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.002154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.550010 (E_RNA) where: Base-Base interactions energy: -389.147 where: short stacking energy: -151.315 Base-Backbone interact. energy: -0.386 local terms energy: -156.906732 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -540.406574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.406574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.839621 (E_RNA) where: Base-Base interactions energy: -388.962 where: short stacking energy: -154.862 Base-Backbone interact. energy: -0.005 local terms energy: -151.872841 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -45.210 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: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -549.590653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.590653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.770154 (E_RNA) where: Base-Base interactions energy: -393.820 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.017 local terms energy: -157.800832 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -515.948794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.948794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.506267 (E_RNA) where: Base-Base interactions energy: -369.187 where: short stacking energy: -135.588 Base-Backbone interact. energy: -0.305 local terms energy: -147.014306 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -45.828 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: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -521.839986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.839986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.191594 (E_RNA) where: Base-Base interactions energy: -380.854 where: short stacking energy: -152.968 Base-Backbone interact. energy: -0.020 local terms energy: -141.317350 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -44.914 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: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -517.871282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.871282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.518035 (E_RNA) where: Base-Base interactions energy: -378.217 where: short stacking energy: -152.463 Base-Backbone interact. energy: -0.043 local terms energy: -140.258467 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -44.873 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: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -500.872878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.872878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.650093 (E_RNA) where: Base-Base interactions energy: -373.743 where: short stacking energy: -150.828 Base-Backbone interact. energy: -0.006 local terms energy: -127.900829 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -11.476 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -587.232420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.232420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.380867 (E_RNA) where: Base-Base interactions energy: -415.853 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.002 local terms energy: -171.525897 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -561.421668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.421668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.604411 (E_RNA) where: Base-Base interactions energy: -400.850 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.001 local terms energy: -160.754288 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -48.036 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: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -555.176959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.176959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.304616 (E_RNA) where: Base-Base interactions energy: -398.451 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.075 local terms energy: -156.778552 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -539.470613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.470613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.721810 (E_RNA) where: Base-Base interactions energy: -398.067 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.002 local terms energy: -141.653077 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -45.748 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: 357 Temperature: 1.100000 Total energy: -544.693340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.693340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.071411 (E_RNA) where: Base-Base interactions energy: -390.833 where: short stacking energy: -152.393 Base-Backbone interact. energy: -0.051 local terms energy: -154.187319 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -514.376698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.376698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.894873 (E_RNA) where: Base-Base interactions energy: -384.600 where: short stacking energy: -150.241 Base-Backbone interact. energy: -0.082 local terms energy: -130.212980 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -47.252 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: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -539.033281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.033281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.631561 (E_RNA) where: Base-Base interactions energy: -386.362 where: short stacking energy: -150.919 Base-Backbone interact. energy: 1.830 local terms energy: -155.100025 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -45.480 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: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -511.336068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.336068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.000263 (E_RNA) where: Base-Base interactions energy: -375.310 where: short stacking energy: -146.181 Base-Backbone interact. energy: -0.016 local terms energy: -137.385585 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -510.688971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.688971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.881394 (E_RNA) where: Base-Base interactions energy: -374.798 where: short stacking energy: -144.538 Base-Backbone interact. energy: -0.001 local terms energy: -136.081950 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -45.773 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: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -499.559122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.559122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.627625 (E_RNA) where: Base-Base interactions energy: -364.809 where: short stacking energy: -139.241 Base-Backbone interact. energy: -0.014 local terms energy: -135.495808 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -573.841252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.841252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.014905 (E_RNA) where: Base-Base interactions energy: -408.902 where: short stacking energy: -160.794 Base-Backbone interact. energy: -0.284 local terms energy: -164.828294 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -50.099 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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -564.249122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.249122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.394981 (E_RNA) where: Base-Base interactions energy: -400.448 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.024 local terms energy: -163.923880 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -561.351521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.351521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.473996 (E_RNA) where: Base-Base interactions energy: -403.876 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.239 local terms energy: -157.359816 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -558.846469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.846469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.274396 (E_RNA) where: Base-Base interactions energy: -399.794 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.000 local terms energy: -159.480492 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -47.398 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: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -526.421626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.421626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.001532 (E_RNA) where: Base-Base interactions energy: -383.651 where: short stacking energy: -152.435 Base-Backbone interact. energy: -0.068 local terms energy: -143.282836 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -43.163 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: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -534.115520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.115520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.343834 (E_RNA) where: Base-Base interactions energy: -391.201 where: short stacking energy: -154.004 Base-Backbone interact. energy: -0.041 local terms energy: -143.101175 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -522.232785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.232785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.466006 (E_RNA) where: Base-Base interactions energy: -375.741 where: short stacking energy: -145.073 Base-Backbone interact. energy: 0.587 local terms energy: -148.241008 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -521.332314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.332314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.539600 (E_RNA) where: Base-Base interactions energy: -383.567 where: short stacking energy: -142.597 Base-Backbone interact. energy: -0.009 local terms energy: -137.998736 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -504.575518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.575518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.326289 (E_RNA) where: Base-Base interactions energy: -373.815 where: short stacking energy: -143.058 Base-Backbone interact. energy: -0.002 local terms energy: -131.509439 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -44.034 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: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -506.941296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.941296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.267606 (E_RNA) where: Base-Base interactions energy: -375.615 where: short stacking energy: -140.616 Base-Backbone interact. energy: -0.061 local terms energy: -131.592094 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -570.120470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.120470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.552952 (E_RNA) where: Base-Base interactions energy: -405.160 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.001 local terms energy: -165.392524 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -51.380 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: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -572.447539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.447539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.645658 (E_RNA) where: Base-Base interactions energy: -412.217 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.011 local terms energy: -160.417440 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -49.273 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: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -558.746644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.746644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.113243 (E_RNA) where: Base-Base interactions energy: -395.984 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.787 local terms energy: -162.342759 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -560.713878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.713878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.089268 (E_RNA) where: Base-Base interactions energy: -391.398 where: short stacking energy: -150.287 Base-Backbone interact. energy: -0.413 local terms energy: -169.278710 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -532.184858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.184858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.758102 (E_RNA) where: Base-Base interactions energy: -382.129 where: short stacking energy: -148.897 Base-Backbone interact. energy: -0.008 local terms energy: -150.621313 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -45.779 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: 359 Temperature: 1.150000 Total energy: -526.894250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.894250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.908989 (E_RNA) where: Base-Base interactions energy: -383.945 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.034 local terms energy: -148.846610 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.917 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -541.702209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.702209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.418252 (E_RNA) where: Base-Base interactions energy: -385.284 where: short stacking energy: -153.732 Base-Backbone interact. energy: -0.198 local terms energy: -157.095628 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -515.821702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.821702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.225031 (E_RNA) where: Base-Base interactions energy: -377.395 where: short stacking energy: -147.728 Base-Backbone interact. energy: -0.001 local terms energy: -138.829360 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -522.455688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.455688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.651213 (E_RNA) where: Base-Base interactions energy: -384.700 where: short stacking energy: -155.253 Base-Backbone interact. energy: -0.027 local terms energy: -137.924154 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -43.433 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: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -475.172884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.172884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.411870 (E_RNA) where: Base-Base interactions energy: -358.058 where: short stacking energy: -134.647 Base-Backbone interact. energy: -0.511 local terms energy: -116.842396 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -37.964 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: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -576.430645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.430645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.742615 (E_RNA) where: Base-Base interactions energy: -410.143 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.617 local terms energy: -165.982492 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -49.050 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: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -569.620361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.620361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.965603 (E_RNA) where: Base-Base interactions energy: -412.436 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.003 local terms energy: -157.526590 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -562.420090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.420090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.555913 (E_RNA) where: Base-Base interactions energy: -404.160 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.014 local terms energy: -158.382411 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -551.890091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.890091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.555445 (E_RNA) where: Base-Base interactions energy: -395.784 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.063 local terms energy: -156.707905 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -545.048946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.048946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.458143 (E_RNA) where: Base-Base interactions energy: -395.686 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.009 local terms energy: -150.082750 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -533.717093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.717093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.900806 (E_RNA) where: Base-Base interactions energy: -383.474 where: short stacking energy: -149.668 Base-Backbone interact. energy: -0.004 local terms energy: -150.423603 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -42.251 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: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -530.512346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.512346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.871438 (E_RNA) where: Base-Base interactions energy: -385.052 where: short stacking energy: -137.534 Base-Backbone interact. energy: -0.579 local terms energy: -145.240645 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -46.622 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: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -529.064751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.064751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.456751 (E_RNA) where: Base-Base interactions energy: -391.252 where: short stacking energy: -150.278 Base-Backbone interact. energy: -0.075 local terms energy: -138.129668 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -45.966 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: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -528.839327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.839327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.208166 (E_RNA) where: Base-Base interactions energy: -385.870 where: short stacking energy: -145.890 Base-Backbone interact. energy: -0.002 local terms energy: -143.367486 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -501.749164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.749164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.040082 (E_RNA) where: Base-Base interactions energy: -363.740 where: short stacking energy: -142.162 Base-Backbone interact. energy: -0.097 local terms energy: -138.203575 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -42.129 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: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -578.334689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.334689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.454729 (E_RNA) where: Base-Base interactions energy: -418.941 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.009 local terms energy: -159.504801 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -561.897518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.897518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.536997 (E_RNA) where: Base-Base interactions energy: -403.619 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.001 local terms energy: -158.916609 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -46.748 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: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -562.921025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.921025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.427848 (E_RNA) where: Base-Base interactions energy: -410.996 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.002 local terms energy: -152.429322 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -46.695 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: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -549.156156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.156156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.365693 (E_RNA) where: Base-Base interactions energy: -396.431 where: short stacking energy: -150.797 Base-Backbone interact. energy: -0.047 local terms energy: -152.887756 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -530.555918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.555918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.835948 (E_RNA) where: Base-Base interactions energy: -389.304 where: short stacking energy: -149.433 Base-Backbone interact. energy: 2.487 local terms energy: -144.217657 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -537.717549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.717549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.152778 (E_RNA) where: Base-Base interactions energy: -391.732 where: short stacking energy: -153.277 Base-Backbone interact. energy: -0.023 local terms energy: -146.397015 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -532.189510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.189510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.292439 (E_RNA) where: Base-Base interactions energy: -386.711 where: short stacking energy: -145.325 Base-Backbone interact. energy: -0.012 local terms energy: -145.569044 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -512.598026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.598026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.792287 (E_RNA) where: Base-Base interactions energy: -378.565 where: short stacking energy: -143.355 Base-Backbone interact. energy: -0.064 local terms energy: -134.163051 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -45.274 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: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -512.216541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.216541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.224471 (E_RNA) where: Base-Base interactions energy: -376.161 where: short stacking energy: -148.199 Base-Backbone interact. energy: 3.993 local terms energy: -141.660277 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -494.869851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.869851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.156375 (E_RNA) where: Base-Base interactions energy: -368.146 where: short stacking energy: -141.642 Base-Backbone interact. energy: -0.013 local terms energy: -128.471165 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -578.670132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.670132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.704164 (E_RNA) where: Base-Base interactions energy: -415.057 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.002 local terms energy: -163.645783 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -49.926 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: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -563.867333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.867333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.251333 (E_RNA) where: Base-Base interactions energy: -408.187 where: short stacking energy: -157.091 Base-Backbone interact. energy: 0.005 local terms energy: -156.069757 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -559.968791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.968791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.168903 (E_RNA) where: Base-Base interactions energy: -413.818 where: short stacking energy: -165.563 Base-Backbone interact. energy: -0.629 local terms energy: -145.721748 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -47.844 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: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -563.135995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.135995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.215345 (E_RNA) where: Base-Base interactions energy: -400.048 where: short stacking energy: -156.204 Base-Backbone interact. energy: -0.001 local terms energy: -164.165964 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.078 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: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -539.747187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.747187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.945857 (E_RNA) where: Base-Base interactions energy: -389.554 where: short stacking energy: -151.566 Base-Backbone interact. energy: -0.487 local terms energy: -150.062770 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -529.836484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.836484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.302406 (E_RNA) where: Base-Base interactions energy: -385.634 where: short stacking energy: -152.927 Base-Backbone interact. energy: -0.638 local terms energy: -145.725340 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -534.654885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.654885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.095782 (E_RNA) where: Base-Base interactions energy: -381.884 where: short stacking energy: -150.395 Base-Backbone interact. energy: -0.169 local terms energy: -153.042592 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -49.551 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: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -541.548462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.548462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.835789 (E_RNA) where: Base-Base interactions energy: -396.925 where: short stacking energy: -151.374 Base-Backbone interact. energy: -0.612 local terms energy: -144.298522 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -47.163 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: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -510.954671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.954671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.712931 (E_RNA) where: Base-Base interactions energy: -369.724 where: short stacking energy: -140.053 Base-Backbone interact. energy: -0.028 local terms energy: -141.960845 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -492.856950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.856950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.175435 (E_RNA) where: Base-Base interactions energy: -363.595 where: short stacking energy: -139.453 Base-Backbone interact. energy: -0.066 local terms energy: -129.513845 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -44.046 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: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -570.014093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.014093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.121570 (E_RNA) where: Base-Base interactions energy: -408.538 where: short stacking energy: -163.554 Base-Backbone interact. energy: -0.001 local terms energy: -161.582355 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -47.871 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: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -565.225481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.225481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.438729 (E_RNA) where: Base-Base interactions energy: -407.091 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.051 local terms energy: -158.296588 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -49.711 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: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -562.439490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.439490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.538191 (E_RNA) where: Base-Base interactions energy: -414.718 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.016 local terms energy: -147.804467 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -47.382 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: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -556.632382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.632382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.655974 (E_RNA) where: Base-Base interactions energy: -408.091 where: short stacking energy: -161.107 Base-Backbone interact. energy: -0.174 local terms energy: -148.391676 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -537.688343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.688343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.179060 (E_RNA) where: Base-Base interactions energy: -384.238 where: short stacking energy: -148.503 Base-Backbone interact. energy: -0.026 local terms energy: -153.915020 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -48.317 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: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -516.832651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.832651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.865997 (E_RNA) where: Base-Base interactions energy: -374.766 where: short stacking energy: -153.242 Base-Backbone interact. energy: -0.057 local terms energy: -146.795900 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.753 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -529.165116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.165116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.342503 (E_RNA) where: Base-Base interactions energy: -385.455 where: short stacking energy: -150.143 Base-Backbone interact. energy: -0.297 local terms energy: -144.590853 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -519.990222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.990222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.436797 (E_RNA) where: Base-Base interactions energy: -381.694 where: short stacking energy: -149.907 Base-Backbone interact. energy: -0.045 local terms energy: -138.697008 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -518.073289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.073289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.259244 (E_RNA) where: Base-Base interactions energy: -380.405 where: short stacking energy: -147.372 Base-Backbone interact. energy: -0.281 local terms energy: -137.573415 where: bonds (distance) C4'-P energy: -9.551 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -43.223 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: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -501.527895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.527895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.533876 (E_RNA) where: Base-Base interactions energy: -372.748 where: short stacking energy: -142.369 Base-Backbone interact. energy: -0.053 local terms energy: -128.732871 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -44.673 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: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -576.490481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.490481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.719045 (E_RNA) where: Base-Base interactions energy: -420.527 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.004 local terms energy: -156.188336 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -47.331 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: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -568.425207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.425207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.685201 (E_RNA) where: Base-Base interactions energy: -412.865 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.003 local terms energy: -155.816910 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -51.576 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: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -548.716151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.716151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.869309 (E_RNA) where: Base-Base interactions energy: -389.564 where: short stacking energy: -152.168 Base-Backbone interact. energy: -0.709 local terms energy: -159.079879 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -554.489609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.489609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.674483 (E_RNA) where: Base-Base interactions energy: -398.483 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.100 local terms energy: -156.091124 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -48.168 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: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -552.657368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.657368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.852866 (E_RNA) where: Base-Base interactions energy: -395.867 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.003 local terms energy: -156.982815 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -520.498845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.498845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.952110 (E_RNA) where: Base-Base interactions energy: -377.353 where: short stacking energy: -144.019 Base-Backbone interact. energy: -0.211 local terms energy: -143.387991 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -529.475330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.475330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.556269 (E_RNA) where: Base-Base interactions energy: -385.580 where: short stacking energy: -151.683 Base-Backbone interact. energy: 0.109 local terms energy: -144.101374 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -518.123255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.123255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.027177 (E_RNA) where: Base-Base interactions energy: -374.973 where: short stacking energy: -145.463 Base-Backbone interact. energy: -0.310 local terms energy: -143.743716 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -46.057 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: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -518.112865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.112865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.460670 (E_RNA) where: Base-Base interactions energy: -368.100 where: short stacking energy: -140.572 Base-Backbone interact. energy: -0.351 local terms energy: -150.557723 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -498.943896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.943896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.482435 (E_RNA) where: Base-Base interactions energy: -363.538 where: short stacking energy: -136.867 Base-Backbone interact. energy: -0.030 local terms energy: -135.914347 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -574.550755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.550755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.751326 (E_RNA) where: Base-Base interactions energy: -414.285 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.005 local terms energy: -160.461369 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -47.949 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: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -575.472637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.472637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.549408 (E_RNA) where: Base-Base interactions energy: -407.695 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.408 local terms energy: -170.094096 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.647 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -546.828336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.828336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.956167 (E_RNA) where: Base-Base interactions energy: -400.495 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.012 local terms energy: -146.449479 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -558.079700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.079700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.133815 (E_RNA) where: Base-Base interactions energy: -407.732 where: short stacking energy: -159.011 Base-Backbone interact. energy: -0.175 local terms energy: -150.226918 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -48.511 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: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -540.278780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.278780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.851564 (E_RNA) where: Base-Base interactions energy: -383.206 where: short stacking energy: -145.721 Base-Backbone interact. energy: -0.002 local terms energy: -157.643496 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -46.969 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: 365 Temperature: 1.150000 Total energy: -526.628288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.628288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.220334 (E_RNA) where: Base-Base interactions energy: -381.398 where: short stacking energy: -147.687 Base-Backbone interact. energy: 1.088 local terms energy: -147.310893 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -527.604380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.604380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.117687 (E_RNA) where: Base-Base interactions energy: -382.664 where: short stacking energy: -146.772 Base-Backbone interact. energy: -0.343 local terms energy: -145.110545 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -527.892664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.892664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.400802 (E_RNA) where: Base-Base interactions energy: -386.334 where: short stacking energy: -154.348 Base-Backbone interact. energy: -0.000 local terms energy: -142.066645 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -520.862229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.862229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.463380 (E_RNA) where: Base-Base interactions energy: -385.347 where: short stacking energy: -152.212 Base-Backbone interact. energy: -0.091 local terms energy: -136.025413 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -43.663 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: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -494.563468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.563468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.775602 (E_RNA) where: Base-Base interactions energy: -365.079 where: short stacking energy: -134.555 Base-Backbone interact. energy: -0.010 local terms energy: -129.687295 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -39.355 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: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -574.871482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.871482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.326740 (E_RNA) where: Base-Base interactions energy: -408.453 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.656 local terms energy: -167.701589 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -575.160893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.160893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.304995 (E_RNA) where: Base-Base interactions energy: -412.661 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.001 local terms energy: -162.642990 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -48.080 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: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -565.632139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.632139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.692754 (E_RNA) where: Base-Base interactions energy: -405.362 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.213 local terms energy: -160.117681 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -52.119 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: 366 Temperature: 1.050000 Total energy: -550.522664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.522664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.383320 (E_RNA) where: Base-Base interactions energy: -399.317 where: short stacking energy: -157.937 Base-Backbone interact. energy: -0.160 local terms energy: -151.906597 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -529.209210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.209210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.629347 (E_RNA) where: Base-Base interactions energy: -384.821 where: short stacking energy: -150.163 Base-Backbone interact. energy: -0.118 local terms energy: -145.346622 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 0.420 (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: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -531.936014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.936014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.151663 (E_RNA) where: Base-Base interactions energy: -388.366 where: short stacking energy: -150.904 Base-Backbone interact. energy: 2.056 local terms energy: -145.841744 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -520.081199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.081199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.478434 (E_RNA) where: Base-Base interactions energy: -374.897 where: short stacking energy: -145.408 Base-Backbone interact. energy: -0.019 local terms energy: -145.562632 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -45.572 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: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -526.507715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.507715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.718979 (E_RNA) where: Base-Base interactions energy: -385.959 where: short stacking energy: -153.887 Base-Backbone interact. energy: -0.004 local terms energy: -141.763327 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -513.224719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.224719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.478973 (E_RNA) where: Base-Base interactions energy: -383.276 where: short stacking energy: -148.495 Base-Backbone interact. energy: -0.018 local terms energy: -130.643450 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -500.773156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.773156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.904980 (E_RNA) where: Base-Base interactions energy: -366.261 where: short stacking energy: -142.688 Base-Backbone interact. energy: -0.635 local terms energy: -135.288067 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -582.417569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.417569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.616252 (E_RNA) where: Base-Base interactions energy: -420.259 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.001 local terms energy: -163.197605 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -566.337472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.337472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.581664 (E_RNA) where: Base-Base interactions energy: -409.762 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.199 local terms energy: -158.505986 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -553.218652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.218652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.611426 (E_RNA) where: Base-Base interactions energy: -392.671 where: short stacking energy: -149.938 Base-Backbone interact. energy: 0.507 local terms energy: -161.447380 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -45.246 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: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -525.620140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.620140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.985983 (E_RNA) where: Base-Base interactions energy: -383.677 where: short stacking energy: -142.525 Base-Backbone interact. energy: -0.011 local terms energy: -144.567665 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.270 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -545.849004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.849004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.199628 (E_RNA) where: Base-Base interactions energy: -398.333 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.002 local terms energy: -147.864208 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -542.151467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.151467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.829793 (E_RNA) where: Base-Base interactions energy: -393.076 where: short stacking energy: -151.345 Base-Backbone interact. energy: -0.157 local terms energy: -150.131808 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -524.989836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.989836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.270335 (E_RNA) where: Base-Base interactions energy: -377.100 where: short stacking energy: -145.995 Base-Backbone interact. energy: -0.002 local terms energy: -148.168871 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -45.216 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: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -530.688994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.688994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.976671 (E_RNA) where: Base-Base interactions energy: -392.411 where: short stacking energy: -149.664 Base-Backbone interact. energy: -0.001 local terms energy: -140.664409 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.100 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -511.836898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.836898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.406008 (E_RNA) where: Base-Base interactions energy: -379.501 where: short stacking energy: -144.387 Base-Backbone interact. energy: -0.035 local terms energy: -133.864431 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -495.033175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.033175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.131214 (E_RNA) where: Base-Base interactions energy: -357.029 where: short stacking energy: -132.335 Base-Backbone interact. energy: -0.044 local terms energy: -139.058785 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -573.485510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.485510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.698112 (E_RNA) where: Base-Base interactions energy: -418.760 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.003 local terms energy: -156.541951 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -564.331152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.331152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.595893 (E_RNA) where: Base-Base interactions energy: -404.818 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.239 local terms energy: -159.781690 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -571.971487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.971487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.227695 (E_RNA) where: Base-Base interactions energy: -401.733 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.003 local terms energy: -170.492517 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -533.200845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.200845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.547121 (E_RNA) where: Base-Base interactions energy: -381.843 where: short stacking energy: -158.942 Base-Backbone interact. energy: 0.354 local terms energy: -152.057723 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -532.522936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.522936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.679800 (E_RNA) where: Base-Base interactions energy: -390.529 where: short stacking energy: -153.388 Base-Backbone interact. energy: -0.003 local terms energy: -142.147489 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -539.222869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.222869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.569312 (E_RNA) where: Base-Base interactions energy: -392.282 where: short stacking energy: -150.708 Base-Backbone interact. energy: 0.188 local terms energy: -147.475124 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -532.701539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.701539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.722334 (E_RNA) where: Base-Base interactions energy: -389.148 where: short stacking energy: -150.406 Base-Backbone interact. energy: -0.001 local terms energy: -143.572950 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -41.881 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: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -523.735658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.735658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.924141 (E_RNA) where: Base-Base interactions energy: -379.649 where: short stacking energy: -149.884 Base-Backbone interact. energy: -0.351 local terms energy: -143.923660 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -45.750 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: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -504.948079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.948079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.441145 (E_RNA) where: Base-Base interactions energy: -380.726 where: short stacking energy: -144.453 Base-Backbone interact. energy: 3.057 local terms energy: -127.771814 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -40.410 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: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -519.759709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.759709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.106683 (E_RNA) where: Base-Base interactions energy: -369.220 where: short stacking energy: -142.907 Base-Backbone interact. energy: 0.266 local terms energy: -151.152579 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -45.533 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: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -573.678271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.678271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.848395 (E_RNA) where: Base-Base interactions energy: -408.036 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.002 local terms energy: -166.700643 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -568.309236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.309236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.515036 (E_RNA) where: Base-Base interactions energy: -401.833 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.004 local terms energy: -166.678559 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.151 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: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -549.356963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.356963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.010777 (E_RNA) where: Base-Base interactions energy: -396.035 where: short stacking energy: -155.190 Base-Backbone interact. energy: -0.156 local terms energy: -153.819667 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -47.693 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: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -545.475335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.475335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.727570 (E_RNA) where: Base-Base interactions energy: -397.320 where: short stacking energy: -155.671 Base-Backbone interact. energy: -0.006 local terms energy: -148.401730 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -45.413 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: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -523.322922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.322922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.363661 (E_RNA) where: Base-Base interactions energy: -376.259 where: short stacking energy: -148.563 Base-Backbone interact. energy: -0.197 local terms energy: -146.907978 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -46.404 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: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -538.778102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.778102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.347017 (E_RNA) where: Base-Base interactions energy: -385.473 where: short stacking energy: -152.328 Base-Backbone interact. energy: -0.001 local terms energy: -153.873052 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -48.315 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: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -526.782406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.782406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.937974 (E_RNA) where: Base-Base interactions energy: -381.084 where: short stacking energy: -150.215 Base-Backbone interact. energy: -0.204 local terms energy: -145.649788 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -521.437706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.437706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.852789 (E_RNA) where: Base-Base interactions energy: -380.853 where: short stacking energy: -138.801 Base-Backbone interact. energy: -0.081 local terms energy: -140.919015 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -519.371929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.371929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.750520 (E_RNA) where: Base-Base interactions energy: -368.773 where: short stacking energy: -141.932 Base-Backbone interact. energy: 0.434 local terms energy: -151.412157 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -520.206491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.206491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.171526 (E_RNA) where: Base-Base interactions energy: -373.853 where: short stacking energy: -150.471 Base-Backbone interact. energy: -0.215 local terms energy: -147.103025 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -569.201996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.201996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.477032 (E_RNA) where: Base-Base interactions energy: -401.941 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.008 local terms energy: -167.527965 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -47.648 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: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -569.483182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.483182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.840447 (E_RNA) where: Base-Base interactions energy: -409.919 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.001 local terms energy: -160.068995 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -567.767233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.767233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.916454 (E_RNA) where: Base-Base interactions energy: -402.499 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.006 local terms energy: -165.411400 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -547.159530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.159530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.214742 (E_RNA) where: Base-Base interactions energy: -400.802 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.126 local terms energy: -146.286191 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -543.888640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.888640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.621389 (E_RNA) where: Base-Base interactions energy: -395.638 where: short stacking energy: -156.654 Base-Backbone interact. energy: -0.284 local terms energy: -148.699238 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -525.004925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.004925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.218478 (E_RNA) where: Base-Base interactions energy: -381.219 where: short stacking energy: -150.241 Base-Backbone interact. energy: -0.238 local terms energy: -144.462690 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -530.028537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.028537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.282268 (E_RNA) where: Base-Base interactions energy: -383.269 where: short stacking energy: -149.714 Base-Backbone interact. energy: -0.024 local terms energy: -146.988945 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -531.694373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.694373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.552627 (E_RNA) where: Base-Base interactions energy: -380.306 where: short stacking energy: -148.582 Base-Backbone interact. energy: -0.049 local terms energy: -152.198069 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -42.840 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: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -511.952655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.952655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.966554 (E_RNA) where: Base-Base interactions energy: -365.685 where: short stacking energy: -137.630 Base-Backbone interact. energy: -0.003 local terms energy: -147.278953 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -521.980394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.980394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.589033 (E_RNA) where: Base-Base interactions energy: -387.354 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.103 local terms energy: -135.131965 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -10.604 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -562.366407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.366407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.627986 (E_RNA) where: Base-Base interactions energy: -391.736 where: short stacking energy: -154.727 Base-Backbone interact. energy: -0.004 local terms energy: -170.888216 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -562.591849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.591849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.990345 (E_RNA) where: Base-Base interactions energy: -411.945 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.010 local terms energy: -151.034872 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -47.135 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: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -556.128114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.128114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.808120 (E_RNA) where: Base-Base interactions energy: -396.591 where: short stacking energy: -153.485 Base-Backbone interact. energy: -0.137 local terms energy: -160.835688 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -545.303847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.303847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.444681 (E_RNA) where: Base-Base interactions energy: -391.967 where: short stacking energy: -157.016 Base-Backbone interact. energy: -0.003 local terms energy: -153.473911 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -552.806107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.806107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.937313 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.610 local terms energy: -153.285178 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -48.307 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: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -530.648309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.648309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.997333 (E_RNA) where: Base-Base interactions energy: -383.401 where: short stacking energy: -147.001 Base-Backbone interact. energy: -0.003 local terms energy: -147.593206 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -516.335622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.335622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.006526 (E_RNA) where: Base-Base interactions energy: -374.682 where: short stacking energy: -148.303 Base-Backbone interact. energy: -0.108 local terms energy: -142.267812 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -515.190526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.190526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.675872 (E_RNA) where: Base-Base interactions energy: -369.150 where: short stacking energy: -139.845 Base-Backbone interact. energy: -0.002 local terms energy: -146.524316 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -43.918 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: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -503.606680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.606680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.194513 (E_RNA) where: Base-Base interactions energy: -373.547 where: short stacking energy: -141.037 Base-Backbone interact. energy: -0.086 local terms energy: -130.561391 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -518.226508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.226508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.553488 (E_RNA) where: Base-Base interactions energy: -375.147 where: short stacking energy: -142.498 Base-Backbone interact. energy: -0.438 local terms energy: -142.968097 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -44.661 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: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -578.931786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.931786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.002102 (E_RNA) where: Base-Base interactions energy: -417.386 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.005 local terms energy: -161.611118 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -50.451 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: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -572.520337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.520337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.656847 (E_RNA) where: Base-Base interactions energy: -411.903 where: short stacking energy: -170.297 Base-Backbone interact. energy: 0.124 local terms energy: -160.878287 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -562.137927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.137927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.301871 (E_RNA) where: Base-Base interactions energy: -402.490 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.005 local terms energy: -160.051478 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -549.121793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.121793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.345680 (E_RNA) where: Base-Base interactions energy: -394.177 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.011 local terms energy: -155.158302 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -545.925029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.925029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.984562 (E_RNA) where: Base-Base interactions energy: -397.347 where: short stacking energy: -157.071 Base-Backbone interact. energy: -0.006 local terms energy: -148.631866 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -539.355090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.355090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.630706 (E_RNA) where: Base-Base interactions energy: -396.554 where: short stacking energy: -152.692 Base-Backbone interact. energy: 0.459 local terms energy: -143.535976 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -522.582579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.582579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.793039 (E_RNA) where: Base-Base interactions energy: -377.572 where: short stacking energy: -148.735 Base-Backbone interact. energy: 0.106 local terms energy: -145.327555 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -45.955 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: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -515.371767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.371767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.168922 (E_RNA) where: Base-Base interactions energy: -380.996 where: short stacking energy: -143.900 Base-Backbone interact. energy: -0.200 local terms energy: -134.973855 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -44.327 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: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -497.420446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.420446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.218917 (E_RNA) where: Base-Base interactions energy: -364.861 where: short stacking energy: -141.275 Base-Backbone interact. energy: -0.118 local terms energy: -133.239658 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -41.256 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: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -523.169867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.169867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.372472 (E_RNA) where: Base-Base interactions energy: -380.063 where: short stacking energy: -147.677 Base-Backbone interact. energy: -0.338 local terms energy: -142.971811 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -43.102 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: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -570.172152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.172152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.408572 (E_RNA) where: Base-Base interactions energy: -411.211 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.023 local terms energy: -159.600984 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -553.179925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.179925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.544871 (E_RNA) where: Base-Base interactions energy: -397.938 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.012 local terms energy: -155.595011 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -572.962414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.962414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.472524 (E_RNA) where: Base-Base interactions energy: -412.721 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.012 local terms energy: -160.739389 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -550.753738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.753738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.951727 (E_RNA) where: Base-Base interactions energy: -397.093 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.004 local terms energy: -153.854059 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -532.231106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.231106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.642547 (E_RNA) where: Base-Base interactions energy: -390.305 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.005 local terms energy: -142.332820 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -535.344281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.344281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.668096 (E_RNA) where: Base-Base interactions energy: -385.538 where: short stacking energy: -150.318 Base-Backbone interact. energy: -0.006 local terms energy: -150.123928 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -538.743547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.743547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.454825 (E_RNA) where: Base-Base interactions energy: -395.280 where: short stacking energy: -151.925 Base-Backbone interact. energy: -0.059 local terms energy: -144.786025 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 0.711 (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: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -513.507755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.507755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.917624 (E_RNA) where: Base-Base interactions energy: -377.604 where: short stacking energy: -150.470 Base-Backbone interact. energy: -0.057 local terms energy: -137.257235 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -508.249518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.249518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.996984 (E_RNA) where: Base-Base interactions energy: -364.038 where: short stacking energy: -147.080 Base-Backbone interact. energy: -0.085 local terms energy: -149.400035 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.526 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -500.285801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.285801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.929395 (E_RNA) where: Base-Base interactions energy: -369.462 where: short stacking energy: -144.749 Base-Backbone interact. energy: -0.044 local terms energy: -131.423511 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -563.957883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.957883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.390405 (E_RNA) where: Base-Base interactions energy: -414.693 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.031 local terms energy: -149.666398 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -558.250441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.250441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.638475 (E_RNA) where: Base-Base interactions energy: -401.990 where: short stacking energy: -156.684 Base-Backbone interact. energy: -0.002 local terms energy: -156.646225 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -46.473 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: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -559.599734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.599734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.718284 (E_RNA) where: Base-Base interactions energy: -401.151 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.006 local terms energy: -158.948592 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -552.553162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.553162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.715460 (E_RNA) where: Base-Base interactions energy: -399.642 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.009 local terms energy: -153.064380 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -553.765236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.765236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.144236 (E_RNA) where: Base-Base interactions energy: -398.403 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.001 local terms energy: -155.739632 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -533.720171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.720171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.963299 (E_RNA) where: Base-Base interactions energy: -376.173 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.186 local terms energy: -157.604467 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -524.885345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.885345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.277141 (E_RNA) where: Base-Base interactions energy: -378.791 where: short stacking energy: -149.830 Base-Backbone interact. energy: -0.002 local terms energy: -146.484627 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -510.124479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.124479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.651153 (E_RNA) where: Base-Base interactions energy: -371.264 where: short stacking energy: -148.873 Base-Backbone interact. energy: -0.020 local terms energy: -143.130810 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.763 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -520.356509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.356509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.519680 (E_RNA) where: Base-Base interactions energy: -373.902 where: short stacking energy: -140.597 Base-Backbone interact. energy: -0.015 local terms energy: -146.602267 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -502.262092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.262092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.661473 (E_RNA) where: Base-Base interactions energy: -362.831 where: short stacking energy: -141.278 Base-Backbone interact. energy: -0.001 local terms energy: -140.379020 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -572.890783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.890783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.089722 (E_RNA) where: Base-Base interactions energy: -403.621 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.002 local terms energy: -169.466720 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -50.571 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: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -565.172449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.172449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.245873 (E_RNA) where: Base-Base interactions energy: -409.794 where: short stacking energy: -160.804 Base-Backbone interact. energy: -0.001 local terms energy: -155.450628 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -549.339683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.339683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.734452 (E_RNA) where: Base-Base interactions energy: -394.477 where: short stacking energy: -159.350 Base-Backbone interact. energy: -0.159 local terms energy: -155.098778 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -49.402 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: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -558.622842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.622842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.996295 (E_RNA) where: Base-Base interactions energy: -402.109 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.021 local terms energy: -156.866762 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -48.190 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: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -530.426615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.426615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.751476 (E_RNA) where: Base-Base interactions energy: -388.135 where: short stacking energy: -144.630 Base-Backbone interact. energy: -0.005 local terms energy: -142.611367 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -528.687495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.687495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.203228 (E_RNA) where: Base-Base interactions energy: -374.702 where: short stacking energy: -145.059 Base-Backbone interact. energy: 0.599 local terms energy: -155.100456 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -521.485416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.485416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.213973 (E_RNA) where: Base-Base interactions energy: -374.372 where: short stacking energy: -149.153 Base-Backbone interact. energy: -0.112 local terms energy: -147.777375 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -524.688067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.688067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.411681 (E_RNA) where: Base-Base interactions energy: -382.784 where: short stacking energy: -149.134 Base-Backbone interact. energy: -0.015 local terms energy: -142.613171 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -507.957577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.957577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.910783 (E_RNA) where: Base-Base interactions energy: -355.674 where: short stacking energy: -139.281 Base-Backbone interact. energy: -0.001 local terms energy: -153.637250 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -488.244041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.244041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.440960 (E_RNA) where: Base-Base interactions energy: -370.699 where: short stacking energy: -140.364 Base-Backbone interact. energy: -0.002 local terms energy: -117.936307 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -575.641858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.641858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.790715 (E_RNA) where: Base-Base interactions energy: -411.513 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.123 local terms energy: -164.154559 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -51.952 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: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -565.957993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.957993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.023364 (E_RNA) where: Base-Base interactions energy: -402.399 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.054 local terms energy: -163.570296 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -562.252378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.252378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.686294 (E_RNA) where: Base-Base interactions energy: -409.005 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.240 local terms energy: -153.953308 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -543.756985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.756985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.925599 (E_RNA) where: Base-Base interactions energy: -394.611 where: short stacking energy: -154.578 Base-Backbone interact. energy: -0.076 local terms energy: -149.238147 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -46.416 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: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -555.333467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.333467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.789522 (E_RNA) where: Base-Base interactions energy: -393.272 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.002 local terms energy: -162.515834 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -47.994 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: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -531.601706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.601706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.961003 (E_RNA) where: Base-Base interactions energy: -380.666 where: short stacking energy: -151.572 Base-Backbone interact. energy: -0.003 local terms energy: -151.292247 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -44.916 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: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -533.162513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.162513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.530534 (E_RNA) where: Base-Base interactions energy: -384.798 where: short stacking energy: -148.356 Base-Backbone interact. energy: 2.666 local terms energy: -151.831438 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -524.896304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.896304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.768759 (E_RNA) where: Base-Base interactions energy: -374.071 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.582 local terms energy: -152.115759 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -48.191 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: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -510.872387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.872387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.360696 (E_RNA) where: Base-Base interactions energy: -381.449 where: short stacking energy: -151.437 Base-Backbone interact. energy: -0.124 local terms energy: -129.925751 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -502.475366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.475366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.308710 (E_RNA) where: Base-Base interactions energy: -362.707 where: short stacking energy: -135.706 Base-Backbone interact. energy: -0.120 local terms energy: -142.187663 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -579.397394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.397394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.697909 (E_RNA) where: Base-Base interactions energy: -420.574 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.004 local terms energy: -159.120064 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -51.161 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: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -564.259660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.259660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.580585 (E_RNA) where: Base-Base interactions energy: -405.726 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.001 local terms energy: -158.853337 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -51.457 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: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -554.217229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.217229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.376152 (E_RNA) where: Base-Base interactions energy: -393.909 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.043 local terms energy: -161.469342 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -545.312654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.312654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.305932 (E_RNA) where: Base-Base interactions energy: -388.882 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.250 local terms energy: -157.173798 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -549.131408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.131408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.280391 (E_RNA) where: Base-Base interactions energy: -399.868 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.110 local terms energy: -151.385444 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -537.247719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.247719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.767218 (E_RNA) where: Base-Base interactions energy: -384.286 where: short stacking energy: -150.988 Base-Backbone interact. energy: -0.006 local terms energy: -155.483333 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -526.170609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.170609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.847606 (E_RNA) where: Base-Base interactions energy: -379.080 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.010 local terms energy: -147.757692 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -519.040493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.040493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.397707 (E_RNA) where: Base-Base interactions energy: -375.789 where: short stacking energy: -145.175 Base-Backbone interact. energy: -0.242 local terms energy: -144.101663 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -512.563386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.563386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.803218 (E_RNA) where: Base-Base interactions energy: -376.900 where: short stacking energy: -139.806 Base-Backbone interact. energy: -0.629 local terms energy: -135.859817 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -498.262844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.262844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.781951 (E_RNA) where: Base-Base interactions energy: -379.057 where: short stacking energy: -142.393 Base-Backbone interact. energy: -0.463 local terms energy: -120.355822 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -577.819610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.819610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.153061 (E_RNA) where: Base-Base interactions energy: -412.765 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.050 local terms energy: -165.338840 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -572.160284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.160284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.480221 (E_RNA) where: Base-Base interactions energy: -411.794 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.006 local terms energy: -160.679432 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -50.300 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: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -544.515149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.515149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.034745 (E_RNA) where: Base-Base interactions energy: -386.249 where: short stacking energy: -151.593 Base-Backbone interact. energy: -0.596 local terms energy: -158.190464 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -552.705386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.705386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.025677 (E_RNA) where: Base-Base interactions energy: -395.010 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.247 local terms energy: -157.768535 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -538.048945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.048945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.485384 (E_RNA) where: Base-Base interactions energy: -386.484 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.239 local terms energy: -151.761590 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -535.612436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.612436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.125770 (E_RNA) where: Base-Base interactions energy: -388.753 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.013 local terms energy: -147.359506 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -520.382415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.382415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.612242 (E_RNA) where: Base-Base interactions energy: -375.899 where: short stacking energy: -143.118 Base-Backbone interact. energy: -0.020 local terms energy: -144.692950 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -520.571648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.571648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.755615 (E_RNA) where: Base-Base interactions energy: -388.138 where: short stacking energy: -149.316 Base-Backbone interact. energy: -0.049 local terms energy: -132.569218 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -41.737 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: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -513.160342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.160342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.456741 (E_RNA) where: Base-Base interactions energy: -376.832 where: short stacking energy: -146.464 Base-Backbone interact. energy: -0.306 local terms energy: -137.705606 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -508.856719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.856719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.014266 (E_RNA) where: Base-Base interactions energy: -361.677 where: short stacking energy: -132.850 Base-Backbone interact. energy: -0.644 local terms energy: -146.719311 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -569.518440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.518440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.638274 (E_RNA) where: Base-Base interactions energy: -410.838 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.010 local terms energy: -158.790213 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -566.200715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.200715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.532400 (E_RNA) where: Base-Base interactions energy: -407.450 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.002 local terms energy: -159.909141 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.332 (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: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -544.023919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.023919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.334988 (E_RNA) where: Base-Base interactions energy: -399.802 where: short stacking energy: -155.703 Base-Backbone interact. energy: -0.002 local terms energy: -144.531050 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -554.194340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.194340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.439192 (E_RNA) where: Base-Base interactions energy: -398.339 where: short stacking energy: -151.649 Base-Backbone interact. energy: -0.003 local terms energy: -156.097257 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -47.235 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: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -547.264054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.264054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.356915 (E_RNA) where: Base-Base interactions energy: -395.867 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.296 local terms energy: -151.193465 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -537.147734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.147734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.319341 (E_RNA) where: Base-Base interactions energy: -392.285 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.027 local terms energy: -145.007799 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -520.957236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.957236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.183567 (E_RNA) where: Base-Base interactions energy: -380.416 where: short stacking energy: -145.571 Base-Backbone interact. energy: -0.024 local terms energy: -140.743835 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -44.688 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: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -525.678246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.678246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.075663 (E_RNA) where: Base-Base interactions energy: -376.756 where: short stacking energy: -144.756 Base-Backbone interact. energy: -0.345 local terms energy: -148.974295 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -518.849701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.849701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.155505 (E_RNA) where: Base-Base interactions energy: -374.657 where: short stacking energy: -136.150 Base-Backbone interact. energy: 1.267 local terms energy: -145.766076 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -45.979 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: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -508.653544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.653544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.962101 (E_RNA) where: Base-Base interactions energy: -365.316 where: short stacking energy: -131.460 Base-Backbone interact. energy: -0.022 local terms energy: -143.623776 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -42.916 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: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -582.073483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.073483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.147434 (E_RNA) where: Base-Base interactions energy: -411.969 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.003 local terms energy: -170.175388 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -52.875 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: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -571.494171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.494171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.652536 (E_RNA) where: Base-Base interactions energy: -411.668 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.001 local terms energy: -160.219849 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -556.939255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.939255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.185909 (E_RNA) where: Base-Base interactions energy: -401.194 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.303 local terms energy: -155.688438 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -552.430201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.430201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.690077 (E_RNA) where: Base-Base interactions energy: -393.372 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.001 local terms energy: -159.316817 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -536.680555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.680555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.805328 (E_RNA) where: Base-Base interactions energy: -386.159 where: short stacking energy: -148.645 Base-Backbone interact. energy: 0.054 local terms energy: -150.700564 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -537.877902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.877902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.010774 (E_RNA) where: Base-Base interactions energy: -398.147 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.034 local terms energy: -140.685565 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -540.295281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.295281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.496620 (E_RNA) where: Base-Base interactions energy: -391.749 where: short stacking energy: -153.095 Base-Backbone interact. energy: -0.024 local terms energy: -149.723657 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -514.856720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.856720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.158529 (E_RNA) where: Base-Base interactions energy: -379.870 where: short stacking energy: -150.999 Base-Backbone interact. energy: -0.064 local terms energy: -136.225234 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -506.268037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.268037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.000200 (E_RNA) where: Base-Base interactions energy: -375.113 where: short stacking energy: -141.188 Base-Backbone interact. energy: -0.282 local terms energy: -131.605837 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -502.657634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.657634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.559208 (E_RNA) where: Base-Base interactions energy: -356.595 where: short stacking energy: -142.200 Base-Backbone interact. energy: -0.105 local terms energy: -146.858585 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -576.252644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.252644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.318230 (E_RNA) where: Base-Base interactions energy: -416.034 where: short stacking energy: -173.894 Base-Backbone interact. energy: -0.001 local terms energy: -160.283173 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -51.935 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: 381 Temperature: 0.950000 Total energy: -568.892868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.892868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.974508 (E_RNA) where: Base-Base interactions energy: -406.921 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.005 local terms energy: -162.048813 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -52.166 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: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -548.345974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.345974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.516509 (E_RNA) where: Base-Base interactions energy: -385.880 where: short stacking energy: -150.017 Base-Backbone interact. energy: -0.136 local terms energy: -162.499905 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -557.486384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.486384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.738854 (E_RNA) where: Base-Base interactions energy: -403.987 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.181 local terms energy: -153.570666 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -46.649 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: 381 Temperature: 1.100000 Total energy: -552.947677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.947677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.087972 (E_RNA) where: Base-Base interactions energy: -403.546 where: short stacking energy: -158.371 Base-Backbone interact. energy: -0.361 local terms energy: -149.180956 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -540.707335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.707335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.258011 (E_RNA) where: Base-Base interactions energy: -379.562 where: short stacking energy: -148.995 Base-Backbone interact. energy: -0.001 local terms energy: -161.695227 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -46.582 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: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -526.533388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.533388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.909753 (E_RNA) where: Base-Base interactions energy: -386.724 where: short stacking energy: -151.238 Base-Backbone interact. energy: -0.003 local terms energy: -142.268312 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -518.334038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.334038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.231297 (E_RNA) where: Base-Base interactions energy: -380.361 where: short stacking energy: -145.338 Base-Backbone interact. energy: -0.029 local terms energy: -138.841339 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.897 (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: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -496.959616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.959616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.328019 (E_RNA) where: Base-Base interactions energy: -371.355 where: short stacking energy: -146.769 Base-Backbone interact. energy: -0.003 local terms energy: -125.970506 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -43.824 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: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -523.153389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.153389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.380712 (E_RNA) where: Base-Base interactions energy: -383.700 where: short stacking energy: -144.750 Base-Backbone interact. energy: -0.289 local terms energy: -139.392072 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -48.345 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: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -566.305963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.305963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.441490 (E_RNA) where: Base-Base interactions energy: -405.511 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.044 local terms energy: -160.885998 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -48.962 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: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -564.196524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.196524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.386131 (E_RNA) where: Base-Base interactions energy: -415.598 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.153 local terms energy: -148.635745 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -545.237792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.237792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.376162 (E_RNA) where: Base-Base interactions energy: -397.612 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.031 local terms energy: -147.733408 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -556.418378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.418378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.653396 (E_RNA) where: Base-Base interactions energy: -392.374 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.015 local terms energy: -164.264098 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -49.061 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: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -543.799223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.799223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.193654 (E_RNA) where: Base-Base interactions energy: -397.064 where: short stacking energy: -149.712 Base-Backbone interact. energy: -0.062 local terms energy: -147.067310 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -529.628844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.628844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.071302 (E_RNA) where: Base-Base interactions energy: -379.469 where: short stacking energy: -148.285 Base-Backbone interact. energy: 0.490 local terms energy: -151.092730 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -43.327 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: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -511.057753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.057753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.561424 (E_RNA) where: Base-Base interactions energy: -380.197 where: short stacking energy: -147.835 Base-Backbone interact. energy: -0.026 local terms energy: -132.090049 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -510.304417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.304417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.573736 (E_RNA) where: Base-Base interactions energy: -371.885 where: short stacking energy: -149.603 Base-Backbone interact. energy: -0.004 local terms energy: -139.754251 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -502.452169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.452169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.481997 (E_RNA) where: Base-Base interactions energy: -369.818 where: short stacking energy: -142.425 Base-Backbone interact. energy: -0.026 local terms energy: -133.637273 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -491.901996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.901996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.699987 (E_RNA) where: Base-Base interactions energy: -365.138 where: short stacking energy: -139.309 Base-Backbone interact. energy: -0.413 local terms energy: -127.148754 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -41.452 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: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -570.019519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.019519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.344951 (E_RNA) where: Base-Base interactions energy: -403.893 where: short stacking energy: -158.943 Base-Backbone interact. energy: 0.374 local terms energy: -166.825830 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -560.972021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.972021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.170257 (E_RNA) where: Base-Base interactions energy: -407.225 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.003 local terms energy: -153.942595 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -564.059547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.059547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.140325 (E_RNA) where: Base-Base interactions energy: -403.939 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.005 local terms energy: -160.195950 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -46.700 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: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -547.825379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.825379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.137250 (E_RNA) where: Base-Base interactions energy: -393.790 where: short stacking energy: -153.344 Base-Backbone interact. energy: -0.001 local terms energy: -154.345835 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -44.697 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: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -546.663103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.663103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.924070 (E_RNA) where: Base-Base interactions energy: -395.508 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.644 local terms energy: -150.771610 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -47.649 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: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -543.375306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.375306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.631973 (E_RNA) where: Base-Base interactions energy: -396.818 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.013 local terms energy: -146.800358 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -46.726 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: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -519.048183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.048183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.533411 (E_RNA) where: Base-Base interactions energy: -373.303 where: short stacking energy: -143.253 Base-Backbone interact. energy: -0.000 local terms energy: -146.230327 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -525.023715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.023715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.464193 (E_RNA) where: Base-Base interactions energy: -382.429 where: short stacking energy: -150.126 Base-Backbone interact. energy: 0.299 local terms energy: -143.334161 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -500.601119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.601119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.238987 (E_RNA) where: Base-Base interactions energy: -362.880 where: short stacking energy: -141.918 Base-Backbone interact. energy: -0.281 local terms energy: -139.055703 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -495.901342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.901342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.419751 (E_RNA) where: Base-Base interactions energy: -367.926 where: short stacking energy: -139.860 Base-Backbone interact. energy: 0.492 local terms energy: -128.985632 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -574.238137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.238137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.386071 (E_RNA) where: Base-Base interactions energy: -417.418 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.001 local terms energy: -156.997268 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.148 (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: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -560.398432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.398432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.700921 (E_RNA) where: Base-Base interactions energy: -406.681 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.001 local terms energy: -157.659581 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.641 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -550.231409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.231409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.505399 (E_RNA) where: Base-Base interactions energy: -396.714 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.128 local terms energy: -153.663763 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -45.093 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: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -538.422507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.422507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.269679 (E_RNA) where: Base-Base interactions energy: -386.335 where: short stacking energy: -150.325 Base-Backbone interact. energy: -0.003 local terms energy: -152.931255 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -542.122836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.122836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.305271 (E_RNA) where: Base-Base interactions energy: -391.789 where: short stacking energy: -151.802 Base-Backbone interact. energy: -0.007 local terms energy: -150.508392 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -541.001008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.001008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.182206 (E_RNA) where: Base-Base interactions energy: -393.196 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.142 local terms energy: -147.908772 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -516.716536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.716536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.170692 (E_RNA) where: Base-Base interactions energy: -373.497 where: short stacking energy: -143.414 Base-Backbone interact. energy: 4.250 local terms energy: -147.923823 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -513.394343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.394343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.745269 (E_RNA) where: Base-Base interactions energy: -378.042 where: short stacking energy: -145.468 Base-Backbone interact. energy: -0.006 local terms energy: -135.697609 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -45.065 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: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -512.750385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.750385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.455337 (E_RNA) where: Base-Base interactions energy: -379.036 where: short stacking energy: -145.223 Base-Backbone interact. energy: -0.227 local terms energy: -135.810692 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -475.048287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.048287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.643815 (E_RNA) where: Base-Base interactions energy: -358.837 where: short stacking energy: -133.347 Base-Backbone interact. energy: -0.001 local terms energy: -116.805076 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -570.970413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.970413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.053670 (E_RNA) where: Base-Base interactions energy: -412.136 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.001 local terms energy: -158.916896 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -49.782 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: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -566.111694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.111694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.527585 (E_RNA) where: Base-Base interactions energy: -400.463 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.005 local terms energy: -166.059141 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -554.792835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.792835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.052179 (E_RNA) where: Base-Base interactions energy: -397.843 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.009 local terms energy: -157.199571 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -45.476 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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -560.923589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.923589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.062541 (E_RNA) where: Base-Base interactions energy: -414.540 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.004 local terms energy: -146.518302 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -535.852921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.852921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.138344 (E_RNA) where: Base-Base interactions energy: -387.262 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.367 local terms energy: -148.508663 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -515.651767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.651767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.501570 (E_RNA) where: Base-Base interactions energy: -365.614 where: short stacking energy: -140.999 Base-Backbone interact. energy: -0.047 local terms energy: -150.840820 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -44.166 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: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -533.530301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.530301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.154281 (E_RNA) where: Base-Base interactions energy: -394.951 where: short stacking energy: -159.591 Base-Backbone interact. energy: -0.081 local terms energy: -139.293821 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -512.562463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.562463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.163150 (E_RNA) where: Base-Base interactions energy: -375.934 where: short stacking energy: -145.087 Base-Backbone interact. energy: -0.019 local terms energy: -137.210594 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -46.372 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: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -514.149118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.149118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.429566 (E_RNA) where: Base-Base interactions energy: -374.848 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.580 local terms energy: -139.551526 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -477.505104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.505104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.459210 (E_RNA) where: Base-Base interactions energy: -344.007 where: short stacking energy: -136.048 Base-Backbone interact. energy: -0.763 local terms energy: -133.689408 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -564.454720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.454720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.552662 (E_RNA) where: Base-Base interactions energy: -411.064 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.075 local terms energy: -153.414088 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -570.888666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.888666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.148251 (E_RNA) where: Base-Base interactions energy: -412.415 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.015 local terms energy: -158.718252 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -49.202 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: 386 Temperature: 1.000000 Total energy: -569.938399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.938399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.106710 (E_RNA) where: Base-Base interactions energy: -419.754 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.022 local terms energy: -150.331009 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -548.514420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.514420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.879884 (E_RNA) where: Base-Base interactions energy: -397.542 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.002 local terms energy: -151.336094 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -45.309 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: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -547.822156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.822156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.976517 (E_RNA) where: Base-Base interactions energy: -398.956 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.002 local terms energy: -149.018939 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -526.111818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.111818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.525045 (E_RNA) where: Base-Base interactions energy: -382.929 where: short stacking energy: -149.885 Base-Backbone interact. energy: -0.016 local terms energy: -143.579981 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -533.285820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.285820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.638700 (E_RNA) where: Base-Base interactions energy: -390.898 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.314 local terms energy: -142.426689 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -524.292032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.292032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.255152 (E_RNA) where: Base-Base interactions energy: -390.087 where: short stacking energy: -151.463 Base-Backbone interact. energy: -0.275 local terms energy: -134.892960 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -43.560 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: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -515.590663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.590663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.449902 (E_RNA) where: Base-Base interactions energy: -376.120 where: short stacking energy: -148.053 Base-Backbone interact. energy: -0.039 local terms energy: -141.952427 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -484.391445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.391445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.626402 (E_RNA) where: Base-Base interactions energy: -363.820 where: short stacking energy: -136.256 Base-Backbone interact. energy: 0.168 local terms energy: -122.993781 where: bonds (distance) C4'-P energy: -7.691 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -571.645273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.645273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.090644 (E_RNA) where: Base-Base interactions energy: -405.704 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.042 local terms energy: -166.344407 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -574.612760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.612760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.986267 (E_RNA) where: Base-Base interactions energy: -406.106 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.213 local terms energy: -169.333654 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -562.143854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.143854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.350924 (E_RNA) where: Base-Base interactions energy: -406.785 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.139 local terms energy: -155.426300 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -49.233 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: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -546.691405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.691405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.546576 (E_RNA) where: Base-Base interactions energy: -386.107 where: short stacking energy: -155.360 Base-Backbone interact. energy: -0.011 local terms energy: -161.428379 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -50.152 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: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -554.921135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.921135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.454270 (E_RNA) where: Base-Base interactions energy: -396.962 where: short stacking energy: -156.685 Base-Backbone interact. energy: -0.294 local terms energy: -158.197995 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -520.666266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.666266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.027704 (E_RNA) where: Base-Base interactions energy: -380.981 where: short stacking energy: -146.265 Base-Backbone interact. energy: -0.172 local terms energy: -140.317873 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -514.575371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.575371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.304615 (E_RNA) where: Base-Base interactions energy: -378.270 where: short stacking energy: -149.757 Base-Backbone interact. energy: -0.097 local terms energy: -136.937000 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -522.503594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.503594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.186048 (E_RNA) where: Base-Base interactions energy: -382.279 where: short stacking energy: -152.174 Base-Backbone interact. energy: -0.001 local terms energy: -141.375868 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -497.534335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.534335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.795448 (E_RNA) where: Base-Base interactions energy: -364.472 where: short stacking energy: -140.506 Base-Backbone interact. energy: -0.001 local terms energy: -133.322226 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -44.056 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: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -485.271654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.271654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.782932 (E_RNA) where: Base-Base interactions energy: -353.073 where: short stacking energy: -132.066 Base-Backbone interact. energy: -0.149 local terms energy: -132.561454 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -42.658 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: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -580.566716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.566716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.754202 (E_RNA) where: Base-Base interactions energy: -417.490 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.002 local terms energy: -163.262434 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -50.860 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: 388 Temperature: 0.950000 Total energy: -574.517611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.517611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.821156 (E_RNA) where: Base-Base interactions energy: -410.244 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.000 local terms energy: -164.576873 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -49.887 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: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -561.924014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.924014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.230023 (E_RNA) where: Base-Base interactions energy: -399.726 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.003 local terms energy: -162.611850 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -555.080322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.080322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.479767 (E_RNA) where: Base-Base interactions energy: -400.037 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.308 local terms energy: -155.134636 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -542.204914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.204914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.559169 (E_RNA) where: Base-Base interactions energy: -394.361 where: short stacking energy: -159.186 Base-Backbone interact. energy: 0.829 local terms energy: -149.026884 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -533.642226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.642226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.706217 (E_RNA) where: Base-Base interactions energy: -383.384 where: short stacking energy: -149.008 Base-Backbone interact. energy: -0.016 local terms energy: -152.537331 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -515.446639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.446639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.919279 (E_RNA) where: Base-Base interactions energy: -378.146 where: short stacking energy: -145.228 Base-Backbone interact. energy: 1.066 local terms energy: -139.010902 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -520.127699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.127699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.631239 (E_RNA) where: Base-Base interactions energy: -369.656 where: short stacking energy: -151.807 Base-Backbone interact. energy: -0.094 local terms energy: -151.712188 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -490.257590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.257590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.840996 (E_RNA) where: Base-Base interactions energy: -355.939 where: short stacking energy: -136.494 Base-Backbone interact. energy: -0.689 local terms energy: -134.212219 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -41.472 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: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -494.238627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.238627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.560897 (E_RNA) where: Base-Base interactions energy: -362.759 where: short stacking energy: -130.088 Base-Backbone interact. energy: -0.194 local terms energy: -131.607771 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -574.212780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.212780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.387418 (E_RNA) where: Base-Base interactions energy: -408.977 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.001 local terms energy: -165.409272 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -48.601 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: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -571.147309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.147309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.290187 (E_RNA) where: Base-Base interactions energy: -411.308 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.001 local terms energy: -159.980594 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -49.502 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: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -572.299535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.299535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.498472 (E_RNA) where: Base-Base interactions energy: -403.684 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.003 local terms energy: -168.983789 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -549.817715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.817715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.942194 (E_RNA) where: Base-Base interactions energy: -396.698 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.417 local terms energy: -152.827229 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -48.806 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: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -552.641141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.641141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.166094 (E_RNA) where: Base-Base interactions energy: -395.415 where: short stacking energy: -148.201 Base-Backbone interact. energy: -0.020 local terms energy: -157.730528 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -44.672 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: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -520.612977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.612977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.823986 (E_RNA) where: Base-Base interactions energy: -390.389 where: short stacking energy: -149.841 Base-Backbone interact. energy: -0.147 local terms energy: -131.871059 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -526.304212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.304212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.684268 (E_RNA) where: Base-Base interactions energy: -391.337 where: short stacking energy: -148.720 Base-Backbone interact. energy: -0.281 local terms energy: -135.066072 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -509.275063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.275063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.393881 (E_RNA) where: Base-Base interactions energy: -378.720 where: short stacking energy: -145.471 Base-Backbone interact. energy: -0.108 local terms energy: -131.265117 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -501.324860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.324860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.013135 (E_RNA) where: Base-Base interactions energy: -369.839 where: short stacking energy: -139.703 Base-Backbone interact. energy: -0.185 local terms energy: -131.989378 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -490.676473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.676473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.323122 (E_RNA) where: Base-Base interactions energy: -344.303 where: short stacking energy: -128.860 Base-Backbone interact. energy: -0.000 local terms energy: -147.019592 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -44.941 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: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -575.980425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.980425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.073529 (E_RNA) where: Base-Base interactions energy: -418.053 where: short stacking energy: -168.117 Base-Backbone interact. energy: -0.002 local terms energy: -158.398574 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -578.838363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.838363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.890518 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.276 local terms energy: -161.265841 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. 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: -573.758389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.758389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.864498 (E_RNA) where: Base-Base interactions energy: -404.585 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.010 local terms energy: -169.269317 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -556.509875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.509875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.708630 (E_RNA) where: Base-Base interactions energy: -400.450 where: short stacking energy: -151.728 Base-Backbone interact. energy: -0.047 local terms energy: -156.211827 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -46.573 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: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -552.162313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.162313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.358568 (E_RNA) where: Base-Base interactions energy: -405.800 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.072 local terms energy: -146.486097 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -46.285 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: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -540.029129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.029129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.397112 (E_RNA) where: Base-Base interactions energy: -391.915 where: short stacking energy: -156.583 Base-Backbone interact. energy: -0.002 local terms energy: -149.568149 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -526.267589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.267589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.656064 (E_RNA) where: Base-Base interactions energy: -389.271 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.131 local terms energy: -137.253688 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -516.638395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.638395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.855536 (E_RNA) where: Base-Base interactions energy: -377.721 where: short stacking energy: -150.198 Base-Backbone interact. energy: -0.147 local terms energy: -139.287105 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -522.872880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.872880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.554686 (E_RNA) where: Base-Base interactions energy: -383.731 where: short stacking energy: -149.488 Base-Backbone interact. energy: -0.744 local terms energy: -140.540941 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -484.842568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.842568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.356430 (E_RNA) where: Base-Base interactions energy: -352.867 where: short stacking energy: -138.327 Base-Backbone interact. energy: -0.001 local terms energy: -135.112119 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -572.585456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.585456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.200823 (E_RNA) where: Base-Base interactions energy: -405.197 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.132 local terms energy: -167.871325 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -570.744551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.744551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.888078 (E_RNA) where: Base-Base interactions energy: -404.423 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.001 local terms energy: -166.464546 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -50.988 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: 391 Temperature: 1.000000 Total energy: -554.620602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.620602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.112735 (E_RNA) where: Base-Base interactions energy: -400.911 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.247 local terms energy: -154.577783 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -547.019599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.019599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.577066 (E_RNA) where: Base-Base interactions energy: -394.309 where: short stacking energy: -157.118 Base-Backbone interact. energy: -0.010 local terms energy: -153.258824 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -49.005 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: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -555.234095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.234095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.534187 (E_RNA) where: Base-Base interactions energy: -396.379 where: short stacking energy: -155.652 Base-Backbone interact. energy: -0.001 local terms energy: -159.154672 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -48.043 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: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -532.722900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.722900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.089345 (E_RNA) where: Base-Base interactions energy: -385.313 where: short stacking energy: -148.065 Base-Backbone interact. energy: -0.001 local terms energy: -148.328583 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -515.084011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.084011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.095956 (E_RNA) where: Base-Base interactions energy: -375.491 where: short stacking energy: -145.567 Base-Backbone interact. energy: -0.679 local terms energy: -139.925928 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -43.621 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: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -515.598216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.598216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.605403 (E_RNA) where: Base-Base interactions energy: -375.098 where: short stacking energy: -148.222 Base-Backbone interact. energy: -0.058 local terms energy: -142.618669 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -511.004718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.004718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.516854 (E_RNA) where: Base-Base interactions energy: -371.852 where: short stacking energy: -142.905 Base-Backbone interact. energy: 1.153 local terms energy: -140.818431 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -496.710991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.710991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.625711 (E_RNA) where: Base-Base interactions energy: -359.839 where: short stacking energy: -140.427 Base-Backbone interact. energy: -0.027 local terms energy: -137.760078 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -43.114 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: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -570.668249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.668249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.730539 (E_RNA) where: Base-Base interactions energy: -412.133 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.001 local terms energy: -158.826854 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.062 (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: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -566.478654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.478654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.128884 (E_RNA) where: Base-Base interactions energy: -406.249 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.120 local terms energy: -160.759433 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -555.566686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.566686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.084370 (E_RNA) where: Base-Base interactions energy: -401.251 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.012 local terms energy: -155.333186 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -547.976303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.976303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.289962 (E_RNA) where: Base-Base interactions energy: -402.415 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.021 local terms energy: -145.854008 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -45.194 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: 392 Temperature: 1.100000 Total energy: -547.028359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.028359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.402114 (E_RNA) where: Base-Base interactions energy: -399.498 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.159 local terms energy: -147.744669 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -48.296 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: 392 Temperature: 1.150000 Total energy: -525.055339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.055339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.757164 (E_RNA) where: Base-Base interactions energy: -382.522 where: short stacking energy: -145.117 Base-Backbone interact. energy: -0.105 local terms energy: -143.130488 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -44.107 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: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -513.111322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.111322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.527008 (E_RNA) where: Base-Base interactions energy: -371.095 where: short stacking energy: -143.993 Base-Backbone interact. energy: -0.003 local terms energy: -142.489393 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -511.715030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.715030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.135151 (E_RNA) where: Base-Base interactions energy: -374.537 where: short stacking energy: -146.564 Base-Backbone interact. energy: -0.044 local terms energy: -137.856368 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -499.435519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.435519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.151076 (E_RNA) where: Base-Base interactions energy: -359.277 where: short stacking energy: -138.204 Base-Backbone interact. energy: -0.030 local terms energy: -140.843826 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -508.998595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.998595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.272811 (E_RNA) where: Base-Base interactions energy: -365.860 where: short stacking energy: -138.957 Base-Backbone interact. energy: -0.004 local terms energy: -143.409158 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -565.918765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.918765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.156687 (E_RNA) where: Base-Base interactions energy: -408.963 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.239 local terms energy: -156.954437 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -568.609299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.609299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.063350 (E_RNA) where: Base-Base interactions energy: -406.774 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.003 local terms energy: -162.286607 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -554.015225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.015225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.283825 (E_RNA) where: Base-Base interactions energy: -390.999 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.667 local terms energy: -164.213367 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -547.928283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.928283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.597744 (E_RNA) where: Base-Base interactions energy: -394.422 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.141 local terms energy: -154.034671 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -46.678 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: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -550.944495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.944495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.001047 (E_RNA) where: Base-Base interactions energy: -391.480 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.594 local terms energy: -159.926592 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -541.235736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.235736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.373104 (E_RNA) where: Base-Base interactions energy: -394.915 where: short stacking energy: -153.699 Base-Backbone interact. energy: 2.643 local terms energy: -149.420163 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -525.207324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.207324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.030989 (E_RNA) where: Base-Base interactions energy: -377.540 where: short stacking energy: -150.110 Base-Backbone interact. energy: -0.475 local terms energy: -148.015918 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -535.497923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.497923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.993911 (E_RNA) where: Base-Base interactions energy: -390.585 where: short stacking energy: -152.882 Base-Backbone interact. energy: -0.931 local terms energy: -145.704392 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -495.521919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.521919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.430871 (E_RNA) where: Base-Base interactions energy: -362.153 where: short stacking energy: -137.271 Base-Backbone interact. energy: 0.437 local terms energy: -135.203814 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -505.128900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.128900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.448272 (E_RNA) where: Base-Base interactions energy: -370.537 where: short stacking energy: -146.404 Base-Backbone interact. energy: -0.019 local terms energy: -135.892320 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -44.690 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: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -580.687487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.687487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.869909 (E_RNA) where: Base-Base interactions energy: -413.165 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.093 local terms energy: -167.611985 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -51.670 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: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -566.252084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.252084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.500075 (E_RNA) where: Base-Base interactions energy: -405.721 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.042 local terms energy: -162.751928 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -554.982713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.982713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.227554 (E_RNA) where: Base-Base interactions energy: -410.508 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.007 local terms energy: -144.712500 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -49.066 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: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -539.893175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.893175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.116901 (E_RNA) where: Base-Base interactions energy: -398.686 where: short stacking energy: -153.198 Base-Backbone interact. energy: 0.159 local terms energy: -141.590630 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -547.852689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.852689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.985848 (E_RNA) where: Base-Base interactions energy: -385.906 where: short stacking energy: -149.898 Base-Backbone interact. energy: -0.001 local terms energy: -162.078732 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -525.771650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.771650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.054771 (E_RNA) where: Base-Base interactions energy: -374.775 where: short stacking energy: -144.891 Base-Backbone interact. energy: -0.134 local terms energy: -151.145380 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -45.335 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: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -508.946340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.946340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.191927 (E_RNA) where: Base-Base interactions energy: -376.340 where: short stacking energy: -145.015 Base-Backbone interact. energy: -0.273 local terms energy: -132.864392 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -512.458068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.458068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.659764 (E_RNA) where: Base-Base interactions energy: -366.862 where: short stacking energy: -139.800 Base-Backbone interact. energy: -0.012 local terms energy: -145.785510 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -520.821063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.821063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.704907 (E_RNA) where: Base-Base interactions energy: -388.616 where: short stacking energy: -153.605 Base-Backbone interact. energy: -0.165 local terms energy: -132.923225 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 0.884 (S_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: 394 Temperature: 1.350000 Total energy: -502.086247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.086247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.517750 (E_RNA) where: Base-Base interactions energy: -363.222 where: short stacking energy: -143.682 Base-Backbone interact. energy: -0.335 local terms energy: -139.052718 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: 0.432 (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: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -577.370249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.370249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.505492 (E_RNA) where: Base-Base interactions energy: -412.338 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.005 local terms energy: -165.162643 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -49.952 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: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -574.453249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.453249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.782688 (E_RNA) where: Base-Base interactions energy: -404.398 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.074 local terms energy: -170.703974 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -552.671900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.671900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.956069 (E_RNA) where: Base-Base interactions energy: -396.768 where: short stacking energy: -155.267 Base-Backbone interact. energy: -0.004 local terms energy: -156.184764 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -553.590514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.590514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.208486 (E_RNA) where: Base-Base interactions energy: -389.575 where: short stacking energy: -156.076 Base-Backbone interact. energy: -0.633 local terms energy: -164.001022 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -48.329 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: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -544.952335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.952335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.472383 (E_RNA) where: Base-Base interactions energy: -391.838 where: short stacking energy: -151.035 Base-Backbone interact. energy: -0.001 local terms energy: -153.632474 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -529.307255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.307255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.516513 (E_RNA) where: Base-Base interactions energy: -391.294 where: short stacking energy: -147.442 Base-Backbone interact. energy: -0.443 local terms energy: -137.779571 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -42.569 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: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -525.314664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.314664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.710224 (E_RNA) where: Base-Base interactions energy: -383.688 where: short stacking energy: -148.778 Base-Backbone interact. energy: -0.367 local terms energy: -141.654648 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -513.854338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.854338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.021411 (E_RNA) where: Base-Base interactions energy: -380.920 where: short stacking energy: -147.358 Base-Backbone interact. energy: -0.033 local terms energy: -133.068184 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -47.919 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: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -501.601021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.601021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.087861 (E_RNA) where: Base-Base interactions energy: -372.505 where: short stacking energy: -143.285 Base-Backbone interact. energy: -0.006 local terms energy: -129.577072 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -37.978 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: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -491.133442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.133442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.093260 (E_RNA) where: Base-Base interactions energy: -357.992 where: short stacking energy: -134.318 Base-Backbone interact. energy: -0.012 local terms energy: -134.364653 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -583.174977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.174977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.424548 (E_RNA) where: Base-Base interactions energy: -414.164 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.001 local terms energy: -169.265195 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -567.829391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.829391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.375770 (E_RNA) where: Base-Base interactions energy: -412.961 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.003 local terms energy: -155.411907 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -563.974835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.974835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.216009 (E_RNA) where: Base-Base interactions energy: -401.241 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.156 local terms energy: -162.818923 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -46.536 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: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -551.169305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.169305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.458662 (E_RNA) where: Base-Base interactions energy: -398.514 where: short stacking energy: -154.719 Base-Backbone interact. energy: -0.002 local terms energy: -152.943288 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -46.949 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: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -529.678510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.678510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.805233 (E_RNA) where: Base-Base interactions energy: -390.999 where: short stacking energy: -151.852 Base-Backbone interact. energy: -0.092 local terms energy: -138.714094 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -536.353770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.353770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.523531 (E_RNA) where: Base-Base interactions energy: -392.260 where: short stacking energy: -155.261 Base-Backbone interact. energy: -0.211 local terms energy: -145.037394 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -533.293173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.293173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.631956 (E_RNA) where: Base-Base interactions energy: -398.160 where: short stacking energy: -151.825 Base-Backbone interact. energy: -0.090 local terms energy: -135.382177 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -43.955 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: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -526.727881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.727881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.048361 (E_RNA) where: Base-Base interactions energy: -390.420 where: short stacking energy: -153.291 Base-Backbone interact. energy: -0.004 local terms energy: -136.624369 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -516.527358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.527358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.790362 (E_RNA) where: Base-Base interactions energy: -381.458 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.243 local terms energy: -135.088929 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -497.116758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.116758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.397642 (E_RNA) where: Base-Base interactions energy: -373.998 where: short stacking energy: -141.827 Base-Backbone interact. energy: -0.019 local terms energy: -123.500109 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -584.875505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.875505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.016151 (E_RNA) where: Base-Base interactions energy: -419.302 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.001 local terms energy: -165.712760 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -51.236 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: 397 Temperature: 0.950000 Total energy: -571.792424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.792424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.138527 (E_RNA) where: Base-Base interactions energy: -411.381 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.024 local terms energy: -160.733404 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -568.986901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.986901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.250347 (E_RNA) where: Base-Base interactions energy: -408.037 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.631 local terms energy: -160.582694 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -551.802367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.802367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.884259 (E_RNA) where: Base-Base interactions energy: -401.651 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.001 local terms energy: -150.232301 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -47.824 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: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -530.506053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.506053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.763993 (E_RNA) where: Base-Base interactions energy: -389.234 where: short stacking energy: -149.778 Base-Backbone interact. energy: -0.162 local terms energy: -142.542779 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -533.022067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.022067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.233474 (E_RNA) where: Base-Base interactions energy: -375.617 where: short stacking energy: -142.837 Base-Backbone interact. energy: -0.013 local terms energy: -157.647683 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -532.577793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.577793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.875395 (E_RNA) where: Base-Base interactions energy: -381.898 where: short stacking energy: -149.808 Base-Backbone interact. energy: -0.261 local terms energy: -150.716734 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -45.576 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: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -516.496812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.496812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.801301 (E_RNA) where: Base-Base interactions energy: -372.839 where: short stacking energy: -144.940 Base-Backbone interact. energy: -0.017 local terms energy: -143.944642 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -44.114 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: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -524.912197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.912197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.087231 (E_RNA) where: Base-Base interactions energy: -392.558 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.010 local terms energy: -133.317520 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -535.513699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.513699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.863018 (E_RNA) where: Base-Base interactions energy: -379.180 where: short stacking energy: -146.854 Base-Backbone interact. energy: -0.304 local terms energy: -157.586709 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -576.080698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.080698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.287996 (E_RNA) where: Base-Base interactions energy: -407.933 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.007 local terms energy: -168.347942 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -565.660030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.660030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.153579 (E_RNA) where: Base-Base interactions energy: -405.706 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.001 local terms energy: -160.446406 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -51.249 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: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -557.903409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.903409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.938136 (E_RNA) where: Base-Base interactions energy: -406.193 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.006 local terms energy: -151.739086 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -555.164914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.164914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.813134 (E_RNA) where: Base-Base interactions energy: -396.660 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.001 local terms energy: -159.151707 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -49.833 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: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -539.154569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.154569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.513727 (E_RNA) where: Base-Base interactions energy: -392.035 where: short stacking energy: -153.575 Base-Backbone interact. energy: -0.001 local terms energy: -147.477948 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -43.733 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: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -528.525063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.525063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.120453 (E_RNA) where: Base-Base interactions energy: -385.101 where: short stacking energy: -152.206 Base-Backbone interact. energy: -0.334 local terms energy: -143.737968 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -526.686007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.686007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.436648 (E_RNA) where: Base-Base interactions energy: -385.702 where: short stacking energy: -146.128 Base-Backbone interact. energy: -0.635 local terms energy: -141.099361 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -517.544653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.544653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.353396 (E_RNA) where: Base-Base interactions energy: -378.166 where: short stacking energy: -148.085 Base-Backbone interact. energy: -0.089 local terms energy: -140.098690 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -46.400 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: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -515.991640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.991640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.607787 (E_RNA) where: Base-Base interactions energy: -362.438 where: short stacking energy: -139.008 Base-Backbone interact. energy: -0.168 local terms energy: -154.001361 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -44.303 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: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -483.486059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.486059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.136743 (E_RNA) where: Base-Base interactions energy: -348.724 where: short stacking energy: -135.802 Base-Backbone interact. energy: -0.005 local terms energy: -135.488837 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -570.025941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.025941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.337483 (E_RNA) where: Base-Base interactions energy: -406.380 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.002 local terms energy: -164.036592 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -567.381801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.381801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.851677 (E_RNA) where: Base-Base interactions energy: -407.820 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.000 local terms energy: -160.031448 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -49.412 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: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -557.679077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.679077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.919753 (E_RNA) where: Base-Base interactions energy: -399.105 where: short stacking energy: -156.615 Base-Backbone interact. energy: -0.288 local terms energy: -158.526990 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -51.768 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: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -561.814173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.814173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.827615 (E_RNA) where: Base-Base interactions energy: -399.766 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.002 local terms energy: -162.059843 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -540.398133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.398133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.529254 (E_RNA) where: Base-Base interactions energy: -389.609 where: short stacking energy: -146.780 Base-Backbone interact. energy: -0.002 local terms energy: -150.917735 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -43.983 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: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -534.197883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.197883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.325021 (E_RNA) where: Base-Base interactions energy: -391.931 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.002 local terms energy: -142.945515 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -532.110682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.110682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.230021 (E_RNA) where: Base-Base interactions energy: -397.099 where: short stacking energy: -156.553 Base-Backbone interact. energy: 0.953 local terms energy: -137.084131 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -47.518 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: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -531.666467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.666467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.937340 (E_RNA) where: Base-Base interactions energy: -386.975 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.283 local terms energy: -144.680183 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -520.639115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.639115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.913987 (E_RNA) where: Base-Base interactions energy: -384.548 where: short stacking energy: -151.213 Base-Backbone interact. energy: -0.024 local terms energy: -136.341806 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -475.659824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.659824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.405038 (E_RNA) where: Base-Base interactions energy: -354.787 where: short stacking energy: -142.084 Base-Backbone interact. energy: -0.410 local terms energy: -121.207691 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -568.727597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.727597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.163500 (E_RNA) where: Base-Base interactions energy: -414.788 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.005 local terms energy: -154.370117 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -46.618 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: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -576.281150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.281150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.399243 (E_RNA) where: Base-Base interactions energy: -420.176 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.001 local terms energy: -156.222497 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -558.882610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.882610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.152581 (E_RNA) where: Base-Base interactions energy: -403.295 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.042 local terms energy: -155.815406 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -552.961802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.961802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.042528 (E_RNA) where: Base-Base interactions energy: -401.116 where: short stacking energy: -157.845 Base-Backbone interact. energy: -0.002 local terms energy: -151.925032 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -47.349 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: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -536.257847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.257847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.496905 (E_RNA) where: Base-Base interactions energy: -390.666 where: short stacking energy: -149.930 Base-Backbone interact. energy: -0.262 local terms energy: -145.568714 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -45.968 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: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -540.134789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.134789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.464453 (E_RNA) where: Base-Base interactions energy: -391.858 where: short stacking energy: -153.455 Base-Backbone interact. energy: -0.003 local terms energy: -148.603962 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -534.990774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.990774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.307724 (E_RNA) where: Base-Base interactions energy: -390.694 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.218 local terms energy: -144.395443 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -47.561 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: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -508.713059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.713059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.442692 (E_RNA) where: Base-Base interactions energy: -380.882 where: short stacking energy: -141.303 Base-Backbone interact. energy: -0.190 local terms energy: -129.427573 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -515.176952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.176952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.049008 (E_RNA) where: Base-Base interactions energy: -381.107 where: short stacking energy: -147.427 Base-Backbone interact. energy: -0.140 local terms energy: -134.801857 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -502.771306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.771306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.197372 (E_RNA) where: Base-Base interactions energy: -378.540 where: short stacking energy: -149.768 Base-Backbone interact. energy: -0.052 local terms energy: -126.286342 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -576.906134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.906134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.183416 (E_RNA) where: Base-Base interactions energy: -418.089 where: short stacking energy: -171.889 Base-Backbone interact. energy: -0.050 local terms energy: -159.558473 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -564.926908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.926908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.182946 (E_RNA) where: Base-Base interactions energy: -408.089 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.007 local terms energy: -157.086359 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -49.611 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: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -562.420641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.420641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.865324 (E_RNA) where: Base-Base interactions energy: -399.918 where: short stacking energy: -155.695 Base-Backbone interact. energy: -0.157 local terms energy: -163.127204 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -545.430872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.430872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.562544 (E_RNA) where: Base-Base interactions energy: -398.624 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.007 local terms energy: -147.090688 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -535.832275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.832275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.303860 (E_RNA) where: Base-Base interactions energy: -387.604 where: short stacking energy: -152.880 Base-Backbone interact. energy: 0.362 local terms energy: -149.061754 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -47.035 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: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -540.765245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.765245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.842056 (E_RNA) where: Base-Base interactions energy: -389.014 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.020 local terms energy: -151.807335 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -49.518 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: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -526.838877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.838877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.288400 (E_RNA) where: Base-Base interactions energy: -390.493 where: short stacking energy: -152.128 Base-Backbone interact. energy: -0.001 local terms energy: -136.794161 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -48.381 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: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -526.027048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.027048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.537000 (E_RNA) where: Base-Base interactions energy: -385.094 where: short stacking energy: -147.111 Base-Backbone interact. energy: -0.001 local terms energy: -141.441255 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -514.328189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.328189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.809714 (E_RNA) where: Base-Base interactions energy: -365.679 where: short stacking energy: -135.343 Base-Backbone interact. energy: -0.040 local terms energy: -149.090678 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -482.842335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.842335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.153934 (E_RNA) where: Base-Base interactions energy: -362.147 where: short stacking energy: -139.575 Base-Backbone interact. energy: -0.153 local terms energy: -121.613038 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -577.303611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.303611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.500484 (E_RNA) where: Base-Base interactions energy: -413.542 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.001 local terms energy: -164.916973 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -569.733955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.733955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.068859 (E_RNA) where: Base-Base interactions energy: -409.432 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.008 local terms energy: -160.628764 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -48.165 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: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -567.612113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.612113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.302471 (E_RNA) where: Base-Base interactions energy: -405.985 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.004 local terms energy: -162.313398 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -49.511 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: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -555.637718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.637718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.869788 (E_RNA) where: Base-Base interactions energy: -392.599 where: short stacking energy: -150.667 Base-Backbone interact. energy: -0.004 local terms energy: -164.521274 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -536.121920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.121920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.815102 (E_RNA) where: Base-Base interactions energy: -387.120 where: short stacking energy: -149.908 Base-Backbone interact. energy: -0.095 local terms energy: -149.599706 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -524.436642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.436642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.940701 (E_RNA) where: Base-Base interactions energy: -387.939 where: short stacking energy: -153.800 Base-Backbone interact. energy: -0.021 local terms energy: -136.980699 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -534.083764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.083764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.933666 (E_RNA) where: Base-Base interactions energy: -388.399 where: short stacking energy: -152.350 Base-Backbone interact. energy: -0.006 local terms energy: -146.528056 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -515.849062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.849062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.957641 (E_RNA) where: Base-Base interactions energy: -370.804 where: short stacking energy: -142.002 Base-Backbone interact. energy: -0.636 local terms energy: -144.517878 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -497.487647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.487647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.993021 (E_RNA) where: Base-Base interactions energy: -354.878 where: short stacking energy: -139.386 Base-Backbone interact. energy: -0.429 local terms energy: -145.542527 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.856 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -496.988653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.988653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.901526 (E_RNA) where: Base-Base interactions energy: -373.558 where: short stacking energy: -142.604 Base-Backbone interact. energy: -0.025 local terms energy: -126.395336 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -575.193430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.193430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.301947 (E_RNA) where: Base-Base interactions energy: -410.352 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.008 local terms energy: -164.942191 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -48.509 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: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -566.569575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.569575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.959503 (E_RNA) where: Base-Base interactions energy: -401.721 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.003 local terms energy: -167.384664 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -560.449050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.449050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.505032 (E_RNA) where: Base-Base interactions energy: -392.992 where: short stacking energy: -160.263 Base-Backbone interact. energy: -0.062 local terms energy: -167.451316 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -554.098706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.098706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.347493 (E_RNA) where: Base-Base interactions energy: -393.774 where: short stacking energy: -156.876 Base-Backbone interact. energy: -0.007 local terms energy: -161.566312 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -44.935 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: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -539.600208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.600208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.892299 (E_RNA) where: Base-Base interactions energy: -378.734 where: short stacking energy: -147.757 Base-Backbone interact. energy: -0.321 local terms energy: -160.837266 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -541.651756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.651756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.371046 (E_RNA) where: Base-Base interactions energy: -385.253 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.135 local terms energy: -156.983342 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -49.345 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: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -533.995231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.995231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.466473 (E_RNA) where: Base-Base interactions energy: -397.198 where: short stacking energy: -158.379 Base-Backbone interact. energy: -0.042 local terms energy: -137.226498 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -42.567 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: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -518.430154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.430154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.315563 (E_RNA) where: Base-Base interactions energy: -374.338 where: short stacking energy: -144.286 Base-Backbone interact. energy: 3.464 local terms energy: -148.558876 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -503.584194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.584194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.107131 (E_RNA) where: Base-Base interactions energy: -371.769 where: short stacking energy: -142.071 Base-Backbone interact. energy: -0.016 local terms energy: -135.756839 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.435 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -492.147992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.147992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.387285 (E_RNA) where: Base-Base interactions energy: -370.594 where: short stacking energy: -144.749 Base-Backbone interact. energy: -0.060 local terms energy: -125.823076 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -577.404149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.404149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.934570 (E_RNA) where: Base-Base interactions energy: -417.318 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.002 local terms energy: -160.615106 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -566.967989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.967989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.690455 (E_RNA) where: Base-Base interactions energy: -403.824 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.019 local terms energy: -164.371316 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -556.990337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.990337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.186441 (E_RNA) where: Base-Base interactions energy: -410.307 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.285 local terms energy: -146.594434 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -49.856 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: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -553.464666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.464666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.552546 (E_RNA) where: Base-Base interactions energy: -398.484 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.002 local terms energy: -155.066151 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -545.649579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.649579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.739008 (E_RNA) where: Base-Base interactions energy: -387.327 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.452 local terms energy: -157.960477 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -47.724 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: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -551.569683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.569683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.976614 (E_RNA) where: Base-Base interactions energy: -397.077 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.044 local terms energy: -154.855301 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -51.734 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: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -500.467586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.467586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.104852 (E_RNA) where: Base-Base interactions energy: -362.000 where: short stacking energy: -145.314 Base-Backbone interact. energy: -0.127 local terms energy: -138.978034 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -46.986 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: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -511.956200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.956200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.678613 (E_RNA) where: Base-Base interactions energy: -379.027 where: short stacking energy: -148.527 Base-Backbone interact. energy: -0.178 local terms energy: -134.644487 where: bonds (distance) C4'-P energy: -7.967 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -501.370447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.370447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.501806 (E_RNA) where: Base-Base interactions energy: -377.195 where: short stacking energy: -147.474 Base-Backbone interact. energy: -0.083 local terms energy: -124.713883 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -488.872152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.872152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.290980 (E_RNA) where: Base-Base interactions energy: -361.175 where: short stacking energy: -129.922 Base-Backbone interact. energy: -0.788 local terms energy: -129.367806 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -578.373711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.373711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.684385 (E_RNA) where: Base-Base interactions energy: -410.848 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.003 local terms energy: -167.832862 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -50.645 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: 405 Temperature: 0.950000 Total energy: -564.743871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.743871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.870038 (E_RNA) where: Base-Base interactions energy: -403.992 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.006 local terms energy: -160.872421 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -555.484108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.484108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.792497 (E_RNA) where: Base-Base interactions energy: -392.677 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.097 local terms energy: -163.018117 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -46.536 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: 405 Temperature: 1.050000 Total energy: -553.573182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.573182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.857183 (E_RNA) where: Base-Base interactions energy: -394.682 where: short stacking energy: -153.905 Base-Backbone interact. energy: -0.228 local terms energy: -158.947237 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -47.672 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: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -541.311998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.311998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.875910 (E_RNA) where: Base-Base interactions energy: -388.507 where: short stacking energy: -151.016 Base-Backbone interact. energy: -0.123 local terms energy: -153.246276 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -46.764 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: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -535.798736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.798736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.116129 (E_RNA) where: Base-Base interactions energy: -394.426 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.576 local terms energy: -141.113992 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -42.263 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: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -497.775627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.775627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.333544 (E_RNA) where: Base-Base interactions energy: -352.329 where: short stacking energy: -131.502 Base-Backbone interact. energy: 0.179 local terms energy: -146.244449 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -510.660762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.660762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.161132 (E_RNA) where: Base-Base interactions energy: -373.622 where: short stacking energy: -141.908 Base-Backbone interact. energy: -0.006 local terms energy: -138.166815 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -511.298054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.298054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.805908 (E_RNA) where: Base-Base interactions energy: -379.443 where: short stacking energy: -146.335 Base-Backbone interact. energy: -0.001 local terms energy: -132.361195 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -41.473 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: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -493.480140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.480140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.282430 (E_RNA) where: Base-Base interactions energy: -370.340 where: short stacking energy: -144.357 Base-Backbone interact. energy: -0.089 local terms energy: -125.095179 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -576.581927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.581927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.814745 (E_RNA) where: Base-Base interactions energy: -405.994 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.083 local terms energy: -170.737705 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -50.947 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: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -572.106294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.106294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.686386 (E_RNA) where: Base-Base interactions energy: -404.600 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.018 local terms energy: -168.068668 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -47.770 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: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -551.500692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.500692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.610981 (E_RNA) where: Base-Base interactions energy: -400.981 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.019 local terms energy: -150.610940 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -49.686 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: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -550.852129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.852129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.197988 (E_RNA) where: Base-Base interactions energy: -399.315 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.003 local terms energy: -151.879968 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -543.007782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.007782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.192964 (E_RNA) where: Base-Base interactions energy: -390.362 where: short stacking energy: -156.507 Base-Backbone interact. energy: -0.281 local terms energy: -152.927712 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -535.271935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.271935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.479180 (E_RNA) where: Base-Base interactions energy: -381.903 where: short stacking energy: -150.926 Base-Backbone interact. energy: -0.482 local terms energy: -153.093681 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -515.338833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.338833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.662686 (E_RNA) where: Base-Base interactions energy: -379.770 where: short stacking energy: -142.832 Base-Backbone interact. energy: -0.659 local terms energy: -137.117969 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.884 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -513.680473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.680473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.869075 (E_RNA) where: Base-Base interactions energy: -369.284 where: short stacking energy: -141.698 Base-Backbone interact. energy: -0.154 local terms energy: -148.428890 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.998 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -532.030723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.030723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.468286 (E_RNA) where: Base-Base interactions energy: -390.025 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.001 local terms energy: -146.564735 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.123 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -513.074120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.074120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.316729 (E_RNA) where: Base-Base interactions energy: -365.984 where: short stacking energy: -135.406 Base-Backbone interact. energy: -0.007 local terms energy: -147.870089 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -571.843803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.843803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.538326 (E_RNA) where: Base-Base interactions energy: -417.891 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.046 local terms energy: -154.601053 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -566.026924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.026924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.294444 (E_RNA) where: Base-Base interactions energy: -414.520 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.039 local terms energy: -151.735433 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -47.288 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: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -544.468819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.468819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.972484 (E_RNA) where: Base-Base interactions energy: -386.306 where: short stacking energy: -147.569 Base-Backbone interact. energy: -0.397 local terms energy: -158.269114 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -44.737 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: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -547.300856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.300856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.434863 (E_RNA) where: Base-Base interactions energy: -395.044 where: short stacking energy: -148.155 Base-Backbone interact. energy: -0.239 local terms energy: -152.151768 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -534.706587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.706587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.434836 (E_RNA) where: Base-Base interactions energy: -382.176 where: short stacking energy: -152.226 Base-Backbone interact. energy: -1.266 local terms energy: -151.993204 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -45.986 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: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -541.888875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.888875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.427670 (E_RNA) where: Base-Base interactions energy: -394.249 where: short stacking energy: -149.464 Base-Backbone interact. energy: -0.069 local terms energy: -148.807642 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -527.505474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.505474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.380049 (E_RNA) where: Base-Base interactions energy: -376.003 where: short stacking energy: -144.994 Base-Backbone interact. energy: -0.085 local terms energy: -152.292806 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -40.895 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: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -519.730728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.730728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.742793 (E_RNA) where: Base-Base interactions energy: -374.238 where: short stacking energy: -147.741 Base-Backbone interact. energy: -0.076 local terms energy: -146.121956 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -503.853083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.853083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.514605 (E_RNA) where: Base-Base interactions energy: -349.338 where: short stacking energy: -131.705 Base-Backbone interact. energy: -0.020 local terms energy: -155.156748 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -45.897 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: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -497.619932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.619932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.874447 (E_RNA) where: Base-Base interactions energy: -369.649 where: short stacking energy: -140.600 Base-Backbone interact. energy: -0.054 local terms energy: -128.172060 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -45.322 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: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -575.290433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.290433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.434965 (E_RNA) where: Base-Base interactions energy: -412.757 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.050 local terms energy: -162.628202 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -554.576574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.576574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.726280 (E_RNA) where: Base-Base interactions energy: -402.767 where: short stacking energy: -155.712 Base-Backbone interact. energy: -0.002 local terms energy: -151.957175 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -560.186061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.186061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.624127 (E_RNA) where: Base-Base interactions energy: -407.529 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.001 local terms energy: -153.094520 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -543.020653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.020653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.333570 (E_RNA) where: Base-Base interactions energy: -397.315 where: short stacking energy: -154.887 Base-Backbone interact. energy: -0.361 local terms energy: -145.657484 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -544.793973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.793973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.396380 (E_RNA) where: Base-Base interactions energy: -393.380 where: short stacking energy: -150.574 Base-Backbone interact. energy: -0.004 local terms energy: -152.012550 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -44.598 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: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -540.896590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.896590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.111824 (E_RNA) where: Base-Base interactions energy: -391.350 where: short stacking energy: -153.436 Base-Backbone interact. energy: -0.534 local terms energy: -149.228109 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -43.530 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: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -522.360991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.360991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.881087 (E_RNA) where: Base-Base interactions energy: -381.174 where: short stacking energy: -143.675 Base-Backbone interact. energy: 0.206 local terms energy: -142.102325 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -510.861896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.861896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.640170 (E_RNA) where: Base-Base interactions energy: -379.372 where: short stacking energy: -150.114 Base-Backbone interact. energy: -0.046 local terms energy: -132.222064 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -511.004004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.004004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.506574 (E_RNA) where: Base-Base interactions energy: -363.659 where: short stacking energy: -139.385 Base-Backbone interact. energy: -0.024 local terms energy: -149.496580 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -496.292505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.292505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.127010 (E_RNA) where: Base-Base interactions energy: -354.781 where: short stacking energy: -138.778 Base-Backbone interact. energy: -0.012 local terms energy: -144.317289 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -578.017299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.017299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.383889 (E_RNA) where: Base-Base interactions energy: -411.545 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.002 local terms energy: -166.836920 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -52.990 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: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -579.414283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.414283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.608617 (E_RNA) where: Base-Base interactions energy: -411.537 where: short stacking energy: -164.044 Base-Backbone interact. energy: -0.070 local terms energy: -168.001527 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -555.848087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.848087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.318764 (E_RNA) where: Base-Base interactions energy: -392.894 where: short stacking energy: -156.710 Base-Backbone interact. energy: -0.196 local terms energy: -163.228895 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -556.388970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.388970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.630560 (E_RNA) where: Base-Base interactions energy: -399.601 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.245 local terms energy: -156.784925 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -49.728 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: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -545.460929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.460929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.712369 (E_RNA) where: Base-Base interactions energy: -390.974 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.004 local terms energy: -154.734110 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -531.975589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.975589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.229942 (E_RNA) where: Base-Base interactions energy: -385.888 where: short stacking energy: -152.933 Base-Backbone interact. energy: 0.785 local terms energy: -147.127783 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -521.679660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.679660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.972565 (E_RNA) where: Base-Base interactions energy: -371.155 where: short stacking energy: -140.295 Base-Backbone interact. energy: -0.025 local terms energy: -151.218370 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -520.151291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.151291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.554017 (E_RNA) where: Base-Base interactions energy: -378.291 where: short stacking energy: -144.598 Base-Backbone interact. energy: -0.048 local terms energy: -142.215001 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -506.095527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.095527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.743957 (E_RNA) where: Base-Base interactions energy: -365.266 where: short stacking energy: -149.435 Base-Backbone interact. energy: -0.094 local terms energy: -141.383229 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -41.908 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: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -496.773590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.773590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.266995 (E_RNA) where: Base-Base interactions energy: -366.965 where: short stacking energy: -140.871 Base-Backbone interact. energy: 0.336 local terms energy: -130.637809 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -43.226 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: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -578.543542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.543542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.614965 (E_RNA) where: Base-Base interactions energy: -415.718 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.091 local terms energy: -162.805884 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -49.461 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: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -564.968978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.968978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.006462 (E_RNA) where: Base-Base interactions energy: -405.136 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.047 local terms energy: -159.823781 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -45.319 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: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -558.115954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.115954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.603240 (E_RNA) where: Base-Base interactions energy: -394.084 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.593 local terms energy: -164.041889 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -539.465469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.465469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.244232 (E_RNA) where: Base-Base interactions energy: -387.152 where: short stacking energy: -145.518 Base-Backbone interact. energy: -0.026 local terms energy: -153.066418 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -44.436 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: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -539.028310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.028310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.200221 (E_RNA) where: Base-Base interactions energy: -399.253 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.112 local terms energy: -139.962381 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -42.132 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: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -540.631469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.631469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.828513 (E_RNA) where: Base-Base interactions energy: -388.145 where: short stacking energy: -150.660 Base-Backbone interact. energy: -0.015 local terms energy: -152.668861 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -526.025174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.025174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.364525 (E_RNA) where: Base-Base interactions energy: -393.009 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.002 local terms energy: -133.722425 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -530.549441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.549441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.085362 (E_RNA) where: Base-Base interactions energy: -378.368 where: short stacking energy: -148.344 Base-Backbone interact. energy: -0.005 local terms energy: -152.756785 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -510.547153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.547153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.242886 (E_RNA) where: Base-Base interactions energy: -365.204 where: short stacking energy: -144.729 Base-Backbone interact. energy: -0.004 local terms energy: -146.035358 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -499.646396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.646396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.156427 (E_RNA) where: Base-Base interactions energy: -373.057 where: short stacking energy: -141.663 Base-Backbone interact. energy: -0.325 local terms energy: -126.774855 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -580.529621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.529621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.569723 (E_RNA) where: Base-Base interactions energy: -409.375 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.013 local terms energy: -171.181033 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -560.111528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.111528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.163132 (E_RNA) where: Base-Base interactions energy: -407.899 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.002 local terms energy: -155.216576 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.955 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -560.406491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.406491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.574166 (E_RNA) where: Base-Base interactions energy: -402.228 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.239 local terms energy: -158.107692 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -552.882539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.882539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.951278 (E_RNA) where: Base-Base interactions energy: -397.615 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.003 local terms energy: -155.333409 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -46.538 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: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -530.988055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.988055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.335791 (E_RNA) where: Base-Base interactions energy: -384.894 where: short stacking energy: -151.125 Base-Backbone interact. energy: -0.107 local terms energy: -146.335058 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -524.438704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.438704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.059455 (E_RNA) where: Base-Base interactions energy: -374.766 where: short stacking energy: -145.496 Base-Backbone interact. energy: -0.002 local terms energy: -150.291489 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -44.682 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: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -525.416726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.416726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.737563 (E_RNA) where: Base-Base interactions energy: -382.908 where: short stacking energy: -150.582 Base-Backbone interact. energy: -0.001 local terms energy: -143.325192 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -528.446306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.446306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.426757 (E_RNA) where: Base-Base interactions energy: -378.061 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.068 local terms energy: -151.297456 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -506.933343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.933343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.400768 (E_RNA) where: Base-Base interactions energy: -373.938 where: short stacking energy: -149.396 Base-Backbone interact. energy: -0.058 local terms energy: -135.558072 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.153 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -516.064363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.064363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.739008 (E_RNA) where: Base-Base interactions energy: -367.553 where: short stacking energy: -140.983 Base-Backbone interact. energy: -0.218 local terms energy: -148.968252 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -573.976718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.976718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.254554 (E_RNA) where: Base-Base interactions energy: -409.989 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.055 local terms energy: -164.209905 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -49.829 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: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -569.472501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.472501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.571313 (E_RNA) where: Base-Base interactions energy: -408.024 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.011 local terms energy: -161.536138 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -556.139276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.139276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.424294 (E_RNA) where: Base-Base interactions energy: -398.600 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.007 local terms energy: -157.816896 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -50.166 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: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -554.685687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.685687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.171586 (E_RNA) where: Base-Base interactions energy: -396.379 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.495 local terms energy: -158.296793 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -526.920647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.920647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.721370 (E_RNA) where: Base-Base interactions energy: -379.124 where: short stacking energy: -147.027 Base-Backbone interact. energy: -0.475 local terms energy: -148.121989 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -526.394577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.394577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.604439 (E_RNA) where: Base-Base interactions energy: -386.288 where: short stacking energy: -150.668 Base-Backbone interact. energy: -0.016 local terms energy: -140.301005 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -524.501952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.501952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.921088 (E_RNA) where: Base-Base interactions energy: -382.675 where: short stacking energy: -148.837 Base-Backbone interact. energy: -0.085 local terms energy: -142.160901 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -45.337 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: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -527.008038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.008038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.575149 (E_RNA) where: Base-Base interactions energy: -388.428 where: short stacking energy: -151.211 Base-Backbone interact. energy: -0.022 local terms energy: -140.834763 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -508.038784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.038784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.404981 (E_RNA) where: Base-Base interactions energy: -361.909 where: short stacking energy: -140.489 Base-Backbone interact. energy: -0.043 local terms energy: -146.452997 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -44.925 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: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -506.888374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.888374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.187470 (E_RNA) where: Base-Base interactions energy: -377.241 where: short stacking energy: -143.826 Base-Backbone interact. energy: -0.427 local terms energy: -129.996141 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -582.901348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.901348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.943795 (E_RNA) where: Base-Base interactions energy: -413.761 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.047 local terms energy: -169.138113 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -575.914614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.914614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.055232 (E_RNA) where: Base-Base interactions energy: -411.248 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.011 local terms energy: -164.796344 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.967 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: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -568.227779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.227779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.429797 (E_RNA) where: Base-Base interactions energy: -409.207 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.322 local terms energy: -158.900945 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -47.588 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: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -538.567186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.567186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.946162 (E_RNA) where: Base-Base interactions energy: -394.787 where: short stacking energy: -152.713 Base-Backbone interact. energy: -0.344 local terms energy: -143.815426 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -44.611 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: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -543.425688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.425688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.645401 (E_RNA) where: Base-Base interactions energy: -397.357 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.040 local terms energy: -146.249138 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -535.238477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.238477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.562141 (E_RNA) where: Base-Base interactions energy: -381.856 where: short stacking energy: -151.838 Base-Backbone interact. energy: -0.400 local terms energy: -153.306391 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -528.221595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.221595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.841323 (E_RNA) where: Base-Base interactions energy: -387.335 where: short stacking energy: -150.923 Base-Backbone interact. energy: -0.009 local terms energy: -141.497451 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -47.402 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: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -507.952404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.952404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.342925 (E_RNA) where: Base-Base interactions energy: -370.728 where: short stacking energy: -141.738 Base-Backbone interact. energy: -0.064 local terms energy: -137.550665 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -15.125 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: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -501.596896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.596896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.141116 (E_RNA) where: Base-Base interactions energy: -372.225 where: short stacking energy: -148.535 Base-Backbone interact. energy: -0.171 local terms energy: -129.745198 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -44.240 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: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -495.488060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.488060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.854915 (E_RNA) where: Base-Base interactions energy: -364.420 where: short stacking energy: -135.735 Base-Backbone interact. energy: -0.129 local terms energy: -131.701303 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -567.333270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.333270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.504728 (E_RNA) where: Base-Base interactions energy: -411.532 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.016 local terms energy: -155.956729 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -573.515294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.515294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.582381 (E_RNA) where: Base-Base interactions energy: -419.594 where: short stacking energy: -169.693 Base-Backbone interact. energy: -0.003 local terms energy: -153.984934 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -551.803112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.803112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.606396 (E_RNA) where: Base-Base interactions energy: -398.729 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.081 local terms energy: -153.797239 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -553.288169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.288169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.491276 (E_RNA) where: Base-Base interactions energy: -397.027 where: short stacking energy: -156.387 Base-Backbone interact. energy: -0.298 local terms energy: -156.165689 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -47.714 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: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -547.829683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.829683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.406412 (E_RNA) where: Base-Base interactions energy: -393.129 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.006 local terms energy: -155.450503 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -543.380699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.380699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.447935 (E_RNA) where: Base-Base interactions energy: -392.724 where: short stacking energy: -149.828 Base-Backbone interact. energy: -0.006 local terms energy: -150.718149 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -518.952014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.952014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.580490 (E_RNA) where: Base-Base interactions energy: -379.452 where: short stacking energy: -145.018 Base-Backbone interact. energy: -0.625 local terms energy: -139.503534 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -507.462583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.462583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.875427 (E_RNA) where: Base-Base interactions energy: -367.404 where: short stacking energy: -141.039 Base-Backbone interact. energy: -0.015 local terms energy: -140.769076 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -514.034908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.034908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.485415 (E_RNA) where: Base-Base interactions energy: -371.301 where: short stacking energy: -139.865 Base-Backbone interact. energy: -0.057 local terms energy: -143.744241 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -498.817724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.817724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.973074 (E_RNA) where: Base-Base interactions energy: -367.410 where: short stacking energy: -141.358 Base-Backbone interact. energy: -0.002 local terms energy: -131.561320 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -44.060 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: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -576.784753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.784753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.212713 (E_RNA) where: Base-Base interactions energy: -415.081 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.030 local terms energy: -162.101562 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -551.108494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.108494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.333573 (E_RNA) where: Base-Base interactions energy: -394.535 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.197 local terms energy: -156.601603 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -41.481 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: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -564.198591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.198591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.404513 (E_RNA) where: Base-Base interactions energy: -409.467 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.001 local terms energy: -154.936089 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -49.745 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: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -550.910227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.910227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.505148 (E_RNA) where: Base-Base interactions energy: -394.604 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.230 local terms energy: -156.670936 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -48.377 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: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -548.150958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.150958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.381192 (E_RNA) where: Base-Base interactions energy: -398.753 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.009 local terms energy: -150.002822 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.230 (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: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -525.705679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.705679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.810605 (E_RNA) where: Base-Base interactions energy: -385.299 where: short stacking energy: -144.226 Base-Backbone interact. energy: -0.072 local terms energy: -140.439559 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -43.795 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: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -512.265400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.265400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.769024 (E_RNA) where: Base-Base interactions energy: -372.951 where: short stacking energy: -141.753 Base-Backbone interact. energy: -0.473 local terms energy: -139.345277 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -527.357825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.357825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.251918 (E_RNA) where: Base-Base interactions energy: -383.323 where: short stacking energy: -155.665 Base-Backbone interact. energy: -0.593 local terms energy: -144.336169 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -506.471425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.471425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.988405 (E_RNA) where: Base-Base interactions energy: -362.777 where: short stacking energy: -146.409 Base-Backbone interact. energy: -0.080 local terms energy: -144.273871 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -495.353016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.353016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.984450 (E_RNA) where: Base-Base interactions energy: -355.691 where: short stacking energy: -144.091 Base-Backbone interact. energy: -1.024 local terms energy: -139.269066 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -44.361 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: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -561.308476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.308476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.572986 (E_RNA) where: Base-Base interactions energy: -412.122 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.063 local terms energy: -149.388631 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -43.715 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: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -559.570128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.570128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.896283 (E_RNA) where: Base-Base interactions energy: -399.897 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.003 local terms energy: -159.996642 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -549.246237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.246237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.447029 (E_RNA) where: Base-Base interactions energy: -387.912 where: short stacking energy: -145.204 Base-Backbone interact. energy: 0.182 local terms energy: -161.716385 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -547.094650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.094650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.446611 (E_RNA) where: Base-Base interactions energy: -390.318 where: short stacking energy: -153.351 Base-Backbone interact. energy: -0.191 local terms energy: -156.938010 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -547.899348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.899348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.022880 (E_RNA) where: Base-Base interactions energy: -394.849 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.014 local terms energy: -153.159552 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -536.516137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.516137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.645296 (E_RNA) where: Base-Base interactions energy: -383.623 where: short stacking energy: -149.862 Base-Backbone interact. energy: -0.001 local terms energy: -153.480950 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -44.573 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -514.613387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.613387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.406302 (E_RNA) where: Base-Base interactions energy: -373.429 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.008 local terms energy: -141.969640 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -510.192146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.192146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.462200 (E_RNA) where: Base-Base interactions energy: -383.509 where: short stacking energy: -148.869 Base-Backbone interact. energy: -0.226 local terms energy: -126.727075 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -39.542 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: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -511.219135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.219135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.395943 (E_RNA) where: Base-Base interactions energy: -386.401 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.003 local terms energy: -124.992347 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -10.763 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -44.255 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: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -494.494621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.494621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.450458 (E_RNA) where: Base-Base interactions energy: -371.949 where: short stacking energy: -146.802 Base-Backbone interact. energy: -0.047 local terms energy: -123.453763 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -43.507 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: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -565.791062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.791062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.992135 (E_RNA) where: Base-Base interactions energy: -404.341 where: short stacking energy: -149.775 Base-Backbone interact. energy: -0.217 local terms energy: -161.434941 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -47.297 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: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -566.531693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.531693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.600732 (E_RNA) where: Base-Base interactions energy: -401.857 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.003 local terms energy: -164.740557 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -562.662428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.662428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.060582 (E_RNA) where: Base-Base interactions energy: -404.443 where: short stacking energy: -161.331 Base-Backbone interact. energy: -0.002 local terms energy: -158.615437 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -49.388 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: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -543.111018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.111018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.285953 (E_RNA) where: Base-Base interactions energy: -394.386 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.042 local terms energy: -148.857859 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -540.016620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.016620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.373628 (E_RNA) where: Base-Base interactions energy: -392.715 where: short stacking energy: -154.161 Base-Backbone interact. energy: -0.023 local terms energy: -147.635914 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -45.286 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: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -535.897884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.897884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.156772 (E_RNA) where: Base-Base interactions energy: -391.904 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.053 local terms energy: -145.094947 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -531.278735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.278735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.435080 (E_RNA) where: Base-Base interactions energy: -385.128 where: short stacking energy: -148.996 Base-Backbone interact. energy: -0.000 local terms energy: -146.655823 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -519.077660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.077660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.499384 (E_RNA) where: Base-Base interactions energy: -376.653 where: short stacking energy: -146.206 Base-Backbone interact. energy: -0.231 local terms energy: -142.689452 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -509.099343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.099343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.565477 (E_RNA) where: Base-Base interactions energy: -374.836 where: short stacking energy: -141.166 Base-Backbone interact. energy: -0.197 local terms energy: -134.531942 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -504.259568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.259568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.456886 (E_RNA) where: Base-Base interactions energy: -362.076 where: short stacking energy: -143.651 Base-Backbone interact. energy: -0.069 local terms energy: -142.312382 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -38.339 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: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -571.673509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.673509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.763737 (E_RNA) where: Base-Base interactions energy: -409.191 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.107 local terms energy: -162.464987 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -51.214 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: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -563.018150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.018150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.175124 (E_RNA) where: Base-Base interactions energy: -402.468 where: short stacking energy: -156.208 Base-Backbone interact. energy: 2.300 local terms energy: -163.007519 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -556.432187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.432187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.614137 (E_RNA) where: Base-Base interactions energy: -397.580 where: short stacking energy: -153.837 Base-Backbone interact. energy: -0.003 local terms energy: -159.031174 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -555.686975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.686975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.176456 (E_RNA) where: Base-Base interactions energy: -396.736 where: short stacking energy: -151.538 Base-Backbone interact. energy: 0.378 local terms energy: -159.818230 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -555.433811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.433811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.536904 (E_RNA) where: Base-Base interactions energy: -401.744 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.008 local terms energy: -155.114073 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -535.115756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.115756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.298349 (E_RNA) where: Base-Base interactions energy: -391.339 where: short stacking energy: -153.932 Base-Backbone interact. energy: -0.250 local terms energy: -143.709017 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -42.447 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: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -527.046065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.046065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.432880 (E_RNA) where: Base-Base interactions energy: -384.614 where: short stacking energy: -150.042 Base-Backbone interact. energy: -0.125 local terms energy: -143.151991 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -517.317358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.317358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.024762 (E_RNA) where: Base-Base interactions energy: -369.916 where: short stacking energy: -144.704 Base-Backbone interact. energy: -0.003 local terms energy: -148.105970 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -45.420 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -511.701354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.701354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.608445 (E_RNA) where: Base-Base interactions energy: -373.776 where: short stacking energy: -136.523 Base-Backbone interact. energy: -0.047 local terms energy: -138.785412 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -41.560 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: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -510.711129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.711129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.875517 (E_RNA) where: Base-Base interactions energy: -378.363 where: short stacking energy: -144.762 Base-Backbone interact. energy: -0.461 local terms energy: -132.050892 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -42.872 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: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -583.351182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.351182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.494153 (E_RNA) where: Base-Base interactions energy: -413.987 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.001 local terms energy: -169.506093 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -570.772488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.772488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.043250 (E_RNA) where: Base-Base interactions energy: -405.460 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.007 local terms energy: -165.576564 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -49.151 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -559.593110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.593110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.852517 (E_RNA) where: Base-Base interactions energy: -398.103 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.134 local terms energy: -161.615155 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -47.512 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: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -545.477862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.477862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.061813 (E_RNA) where: Base-Base interactions energy: -381.810 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.165 local terms energy: -164.086687 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -44.273 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: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -521.615185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.615185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.870052 (E_RNA) where: Base-Base interactions energy: -381.951 where: short stacking energy: -144.251 Base-Backbone interact. energy: -0.003 local terms energy: -139.972292 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -538.142907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.142907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.334108 (E_RNA) where: Base-Base interactions energy: -386.369 where: short stacking energy: -154.297 Base-Backbone interact. energy: -0.590 local terms energy: -152.346808 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -44.483 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -518.453444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.453444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.547072 (E_RNA) where: Base-Base interactions energy: -383.764 where: short stacking energy: -149.602 Base-Backbone interact. energy: -0.514 local terms energy: -134.332043 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -517.554086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.554086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.073852 (E_RNA) where: Base-Base interactions energy: -381.068 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.395 local terms energy: -136.611759 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -44.686 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: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -517.083353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.083353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.419671 (E_RNA) where: Base-Base interactions energy: -379.153 where: short stacking energy: -150.514 Base-Backbone interact. energy: 0.038 local terms energy: -138.304860 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -501.508768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.508768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.013851 (E_RNA) where: Base-Base interactions energy: -369.085 where: short stacking energy: -141.181 Base-Backbone interact. energy: -0.006 local terms energy: -132.923064 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -579.839216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.839216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.930537 (E_RNA) where: Base-Base interactions energy: -414.774 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.112 local terms energy: -165.044571 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -50.490 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: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -562.806043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.806043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.931264 (E_RNA) where: Base-Base interactions energy: -402.454 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.227 local terms energy: -160.250533 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -555.134969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.134969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.240319 (E_RNA) where: Base-Base interactions energy: -395.605 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.016 local terms energy: -159.619603 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -50.515 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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -552.639310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.639310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.758560 (E_RNA) where: Base-Base interactions energy: -407.227 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.006 local terms energy: -145.526105 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -545.961777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.961777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.411017 (E_RNA) where: Base-Base interactions energy: -393.237 where: short stacking energy: -150.323 Base-Backbone interact. energy: 0.648 local terms energy: -153.822014 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -536.074328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.074328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.902878 (E_RNA) where: Base-Base interactions energy: -390.714 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.034 local terms energy: -146.239280 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -528.247090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.247090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.603803 (E_RNA) where: Base-Base interactions energy: -384.632 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.003 local terms energy: -143.968603 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -518.045494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.045494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.184302 (E_RNA) where: Base-Base interactions energy: -384.454 where: short stacking energy: -146.098 Base-Backbone interact. energy: -0.133 local terms energy: -133.598075 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -47.717 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: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -518.050712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.050712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.482417 (E_RNA) where: Base-Base interactions energy: -385.855 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.002 local terms energy: -133.252416 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -510.970030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.970030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.375209 (E_RNA) where: Base-Base interactions energy: -368.394 where: short stacking energy: -141.331 Base-Backbone interact. energy: -0.412 local terms energy: -147.059899 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.491 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -581.651412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.651412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.665505 (E_RNA) where: Base-Base interactions energy: -412.275 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.045 local terms energy: -169.345425 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -563.806284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.806284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.964984 (E_RNA) where: Base-Base interactions energy: -411.227 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.001 local terms energy: -153.164779 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -558.860691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.860691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.105006 (E_RNA) where: Base-Base interactions energy: -403.234 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.011 local terms energy: -155.859875 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -557.799078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.799078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.090274 (E_RNA) where: Base-Base interactions energy: -395.136 where: short stacking energy: -153.942 Base-Backbone interact. energy: -0.001 local terms energy: -162.960879 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -534.686259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.686259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.391104 (E_RNA) where: Base-Base interactions energy: -391.517 where: short stacking energy: -154.484 Base-Backbone interact. energy: -0.002 local terms energy: -143.871574 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -47.305 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: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -529.334738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.334738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.721036 (E_RNA) where: Base-Base interactions energy: -387.274 where: short stacking energy: -150.713 Base-Backbone interact. energy: -0.989 local terms energy: -141.457424 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -517.955166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.955166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.579661 (E_RNA) where: Base-Base interactions energy: -372.531 where: short stacking energy: -151.191 Base-Backbone interact. energy: -0.283 local terms energy: -145.765578 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -46.032 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: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -516.040849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.040849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.529393 (E_RNA) where: Base-Base interactions energy: -380.070 where: short stacking energy: -145.214 Base-Backbone interact. energy: -0.282 local terms energy: -136.177598 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -42.320 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: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -507.680793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.680793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.000478 (E_RNA) where: Base-Base interactions energy: -373.292 where: short stacking energy: -140.878 Base-Backbone interact. energy: -1.043 local terms energy: -133.665461 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -496.608483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.608483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.845894 (E_RNA) where: Base-Base interactions energy: -369.824 where: short stacking energy: -142.648 Base-Backbone interact. energy: -0.001 local terms energy: -127.625849 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -579.745702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.745702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.195556 (E_RNA) where: Base-Base interactions energy: -418.739 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.319 local terms energy: -161.137849 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -52.461 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: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -569.136942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.136942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.291355 (E_RNA) where: Base-Base interactions energy: -404.524 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.002 local terms energy: -164.765041 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -546.110614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.110614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.475324 (E_RNA) where: Base-Base interactions energy: -392.602 where: short stacking energy: -156.437 Base-Backbone interact. energy: -0.138 local terms energy: -153.735473 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -553.732686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.732686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.955783 (E_RNA) where: Base-Base interactions energy: -404.063 where: short stacking energy: -159.211 Base-Backbone interact. energy: -0.074 local terms energy: -150.221248 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.223 (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: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -543.524086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.524086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.037950 (E_RNA) where: Base-Base interactions energy: -392.068 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.125 local terms energy: -151.845122 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -538.847802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.847802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.177999 (E_RNA) where: Base-Base interactions energy: -400.740 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.001 local terms energy: -138.436901 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -522.535775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.535775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.846973 (E_RNA) where: Base-Base interactions energy: -380.846 where: short stacking energy: -153.606 Base-Backbone interact. energy: -0.592 local terms energy: -141.468127 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -518.632258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.632258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.853271 (E_RNA) where: Base-Base interactions energy: -370.285 where: short stacking energy: -136.883 Base-Backbone interact. energy: -0.014 local terms energy: -152.577670 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -516.101903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.101903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.576267 (E_RNA) where: Base-Base interactions energy: -373.529 where: short stacking energy: -140.030 Base-Backbone interact. energy: -0.283 local terms energy: -142.764146 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -43.430 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: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -498.433028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.433028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.770821 (E_RNA) where: Base-Base interactions energy: -370.851 where: short stacking energy: -147.032 Base-Backbone interact. energy: -0.214 local terms energy: -128.706371 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -43.703 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: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -568.657802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.657802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.783752 (E_RNA) where: Base-Base interactions energy: -402.775 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.529 local terms energy: -165.480064 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -566.529967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.529967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.053715 (E_RNA) where: Base-Base interactions energy: -410.557 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.001 local terms energy: -156.496294 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -561.064074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.064074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.203368 (E_RNA) where: Base-Base interactions energy: -399.018 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.112 local terms energy: -162.072925 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -47.899 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: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -551.604574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.604574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.768319 (E_RNA) where: Base-Base interactions energy: -400.558 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.019 local terms energy: -151.191540 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -49.220 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: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -545.470462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.470462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.515710 (E_RNA) where: Base-Base interactions energy: -401.411 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.159 local terms energy: -143.945616 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -543.733007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.733007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.970992 (E_RNA) where: Base-Base interactions energy: -390.429 where: short stacking energy: -158.143 Base-Backbone interact. energy: 0.659 local terms energy: -154.201160 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -529.038334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.038334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.538543 (E_RNA) where: Base-Base interactions energy: -381.389 where: short stacking energy: -148.780 Base-Backbone interact. energy: -0.335 local terms energy: -147.814725 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -46.195 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: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -514.454436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.454436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.903553 (E_RNA) where: Base-Base interactions energy: -377.846 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.215 local terms energy: -140.552408 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.710 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -500.001891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.001891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.634084 (E_RNA) where: Base-Base interactions energy: -371.490 where: short stacking energy: -148.554 Base-Backbone interact. energy: -0.015 local terms energy: -129.128526 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -513.394923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.394923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.581644 (E_RNA) where: Base-Base interactions energy: -386.156 where: short stacking energy: -148.110 Base-Backbone interact. energy: 0.216 local terms energy: -127.642255 where: bonds (distance) C4'-P energy: -9.536 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -45.160 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: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -577.129271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.129271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.151746 (E_RNA) where: Base-Base interactions energy: -418.199 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.001 local terms energy: -158.951701 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -561.000347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.000347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.299662 (E_RNA) where: Base-Base interactions energy: -399.815 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.000 local terms energy: -161.484190 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -565.317840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.317840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.472473 (E_RNA) where: Base-Base interactions energy: -409.904 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.001 local terms energy: -155.567770 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -49.446 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: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -552.715346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.715346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.131512 (E_RNA) where: Base-Base interactions energy: -394.032 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.299 local terms energy: -158.800771 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -49.675 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: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -538.989817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.989817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.680314 (E_RNA) where: Base-Base interactions energy: -389.259 where: short stacking energy: -153.572 Base-Backbone interact. energy: -0.290 local terms energy: -150.131299 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -46.869 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: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -543.613988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.613988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.912190 (E_RNA) where: Base-Base interactions energy: -394.700 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.024 local terms energy: -149.188477 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -534.858827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.858827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.351324 (E_RNA) where: Base-Base interactions energy: -380.278 where: short stacking energy: -149.524 Base-Backbone interact. energy: -0.298 local terms energy: -154.775490 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -523.502297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.502297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.849713 (E_RNA) where: Base-Base interactions energy: -382.538 where: short stacking energy: -144.286 Base-Backbone interact. energy: -0.147 local terms energy: -141.165181 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -519.354302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.354302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.025437 (E_RNA) where: Base-Base interactions energy: -376.842 where: short stacking energy: -150.175 Base-Backbone interact. energy: 1.921 local terms energy: -145.104930 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -494.910688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.910688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.248712 (E_RNA) where: Base-Base interactions energy: -368.305 where: short stacking energy: -145.273 Base-Backbone interact. energy: 1.868 local terms energy: -129.220821 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -580.520802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.520802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.701436 (E_RNA) where: Base-Base interactions energy: -412.689 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.001 local terms energy: -168.011176 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -51.256 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: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -562.352126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.352126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.923148 (E_RNA) where: Base-Base interactions energy: -399.938 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.003 local terms energy: -163.553072 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -556.723306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.723306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.774391 (E_RNA) where: Base-Base interactions energy: -406.144 where: short stacking energy: -166.104 Base-Backbone interact. energy: -0.001 local terms energy: -151.543448 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -550.518256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.518256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.916921 (E_RNA) where: Base-Base interactions energy: -402.216 where: short stacking energy: -152.341 Base-Backbone interact. energy: -0.008 local terms energy: -148.692849 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -543.502576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.502576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.662430 (E_RNA) where: Base-Base interactions energy: -396.596 where: short stacking energy: -160.035 Base-Backbone interact. energy: -0.039 local terms energy: -147.027181 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -45.969 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: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -531.935662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.935662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.132353 (E_RNA) where: Base-Base interactions energy: -391.846 where: short stacking energy: -153.603 Base-Backbone interact. energy: 0.089 local terms energy: -140.375372 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -528.601903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.601903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.911889 (E_RNA) where: Base-Base interactions energy: -388.667 where: short stacking energy: -153.522 Base-Backbone interact. energy: -0.053 local terms energy: -140.191244 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -45.049 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: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -515.383700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.383700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.836981 (E_RNA) where: Base-Base interactions energy: -374.513 where: short stacking energy: -147.248 Base-Backbone interact. energy: -0.003 local terms energy: -141.321607 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -502.450903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.450903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.941181 (E_RNA) where: Base-Base interactions energy: -359.661 where: short stacking energy: -141.083 Base-Backbone interact. energy: -0.169 local terms energy: -143.111115 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -41.308 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: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -501.011690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.011690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.443860 (E_RNA) where: Base-Base interactions energy: -359.318 where: short stacking energy: -134.323 Base-Backbone interact. energy: -0.158 local terms energy: -141.967851 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -568.222411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.222411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.450873 (E_RNA) where: Base-Base interactions energy: -408.229 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.004 local terms energy: -160.376240 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.228 (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: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -568.590337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.590337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.814232 (E_RNA) where: Base-Base interactions energy: -405.050 where: short stacking energy: -161.484 Base-Backbone interact. energy: -0.051 local terms energy: -164.329102 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -558.190067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.190067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.535805 (E_RNA) where: Base-Base interactions energy: -393.074 where: short stacking energy: -151.569 Base-Backbone interact. energy: -0.079 local terms energy: -165.383117 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -559.035548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.035548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.390609 (E_RNA) where: Base-Base interactions energy: -393.238 where: short stacking energy: -156.357 Base-Backbone interact. energy: -0.332 local terms energy: -165.819879 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -48.978 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: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -548.849567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.849567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.318278 (E_RNA) where: Base-Base interactions energy: -396.971 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.083 local terms energy: -152.264801 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -45.882 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: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -536.400618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.400618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.604254 (E_RNA) where: Base-Base interactions energy: -391.821 where: short stacking energy: -155.285 Base-Backbone interact. energy: -0.001 local terms energy: -146.706917 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -529.648587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.648587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.933177 (E_RNA) where: Base-Base interactions energy: -381.976 where: short stacking energy: -152.018 Base-Backbone interact. energy: -0.001 local terms energy: -148.955718 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -528.251622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.251622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.480151 (E_RNA) where: Base-Base interactions energy: -390.564 where: short stacking energy: -150.901 Base-Backbone interact. energy: -0.001 local terms energy: -138.985128 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -516.865714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.865714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.737309 (E_RNA) where: Base-Base interactions energy: -384.903 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.044 local terms energy: -132.790268 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -513.388175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.388175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.934061 (E_RNA) where: Base-Base interactions energy: -371.735 where: short stacking energy: -146.063 Base-Backbone interact. energy: -0.064 local terms energy: -142.135189 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -579.874191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.874191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.406066 (E_RNA) where: Base-Base interactions energy: -417.883 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.439 local terms energy: -162.410699 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -567.637037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.637037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.838201 (E_RNA) where: Base-Base interactions energy: -402.411 where: short stacking energy: -163.881 Base-Backbone interact. energy: -0.003 local terms energy: -165.424261 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -50.679 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: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -555.982484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.982484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.247728 (E_RNA) where: Base-Base interactions energy: -409.704 where: short stacking energy: -159.479 Base-Backbone interact. energy: -0.168 local terms energy: -146.375878 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -44.283 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: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -546.676887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.676887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.076819 (E_RNA) where: Base-Base interactions energy: -387.164 where: short stacking energy: -143.894 Base-Backbone interact. energy: -0.340 local terms energy: -159.572768 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -45.061 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: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -538.952316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.952316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.979082 (E_RNA) where: Base-Base interactions energy: -391.488 where: short stacking energy: -152.648 Base-Backbone interact. energy: -0.403 local terms energy: -147.152823 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 0.027 (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: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -526.437254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.437254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.721607 (E_RNA) where: Base-Base interactions energy: -383.712 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.038 local terms energy: -142.971608 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -529.208918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.208918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.540160 (E_RNA) where: Base-Base interactions energy: -402.310 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.011 local terms energy: -128.438174 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -511.171553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.171553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.576726 (E_RNA) where: Base-Base interactions energy: -365.916 where: short stacking energy: -141.325 Base-Backbone interact. energy: -0.010 local terms energy: -145.821011 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -504.886869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.886869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.424203 (E_RNA) where: Base-Base interactions energy: -373.623 where: short stacking energy: -138.218 Base-Backbone interact. energy: -0.013 local terms energy: -132.314021 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -42.988 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -506.769316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.769316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.672578 (E_RNA) where: Base-Base interactions energy: -370.319 where: short stacking energy: -138.371 Base-Backbone interact. energy: -0.161 local terms energy: -137.192412 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -42.536 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: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -574.129765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.129765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.324694 (E_RNA) where: Base-Base interactions energy: -415.050 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.002 local terms energy: -159.273631 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -21.106 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: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -564.119542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.119542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.336740 (E_RNA) where: Base-Base interactions energy: -408.923 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.001 local terms energy: -156.109741 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -556.204227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.204227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.642111 (E_RNA) where: Base-Base interactions energy: -391.791 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.004 local terms energy: -164.846818 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -557.624106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.624106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.019074 (E_RNA) where: Base-Base interactions energy: -400.697 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.000 local terms energy: -157.321589 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -48.994 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: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -527.918914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.918914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.817185 (E_RNA) where: Base-Base interactions energy: -386.505 where: short stacking energy: -149.120 Base-Backbone interact. energy: -0.810 local terms energy: -141.502022 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -531.829400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.829400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.216521 (E_RNA) where: Base-Base interactions energy: -387.416 where: short stacking energy: -152.579 Base-Backbone interact. energy: -0.012 local terms energy: -146.563397 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -527.555868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.555868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.910904 (E_RNA) where: Base-Base interactions energy: -389.547 where: short stacking energy: -150.094 Base-Backbone interact. energy: 0.247 local terms energy: -139.822665 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -510.680942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.680942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.226402 (E_RNA) where: Base-Base interactions energy: -379.171 where: short stacking energy: -148.534 Base-Backbone interact. energy: -0.004 local terms energy: -133.068349 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -507.749658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.749658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.113118 (E_RNA) where: Base-Base interactions energy: -373.730 where: short stacking energy: -144.110 Base-Backbone interact. energy: -0.216 local terms energy: -134.166649 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -480.851824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.851824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.633562 (E_RNA) where: Base-Base interactions energy: -352.338 where: short stacking energy: -135.508 Base-Backbone interact. energy: -0.007 local terms energy: -129.289050 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -40.807 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: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -563.707413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.707413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.289792 (E_RNA) where: Base-Base interactions energy: -403.063 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.223 local terms energy: -161.450762 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -567.370172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.370172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.032043 (E_RNA) where: Base-Base interactions energy: -406.117 where: short stacking energy: -158.936 Base-Backbone interact. energy: 0.383 local terms energy: -162.877850 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -563.296122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.296122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.858234 (E_RNA) where: Base-Base interactions energy: -402.192 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.612 local terms energy: -161.054836 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -49.748 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: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -548.878118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.878118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.164644 (E_RNA) where: Base-Base interactions energy: -389.408 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.001 local terms energy: -159.755455 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -545.911687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.911687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.969037 (E_RNA) where: Base-Base interactions energy: -396.908 where: short stacking energy: -157.802 Base-Backbone interact. energy: -0.004 local terms energy: -149.057837 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -537.260344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.260344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.497471 (E_RNA) where: Base-Base interactions energy: -381.608 where: short stacking energy: -150.812 Base-Backbone interact. energy: -0.001 local terms energy: -156.806975 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -528.610329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.610329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.725781 (E_RNA) where: Base-Base interactions energy: -381.325 where: short stacking energy: -147.654 Base-Backbone interact. energy: -0.229 local terms energy: -149.744261 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -543.651919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.651919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.346906 (E_RNA) where: Base-Base interactions energy: -395.580 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.251 local terms energy: -148.516143 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -502.176157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.176157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.732580 (E_RNA) where: Base-Base interactions energy: -370.456 where: short stacking energy: -143.801 Base-Backbone interact. energy: -0.167 local terms energy: -132.109857 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -470.230267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.230267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.344838 (E_RNA) where: Base-Base interactions energy: -332.726 where: short stacking energy: -127.223 Base-Backbone interact. energy: -0.614 local terms energy: -138.005281 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -564.827784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.827784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.100976 (E_RNA) where: Base-Base interactions energy: -407.143 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.001 local terms energy: -158.582690 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -569.328270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.328270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.522063 (E_RNA) where: Base-Base interactions energy: -402.598 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.004 local terms energy: -166.920170 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -50.549 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: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -562.350104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.350104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.817968 (E_RNA) where: Base-Base interactions energy: -398.758 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.041 local terms energy: -164.018329 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -50.259 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: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -543.536111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.536111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.060994 (E_RNA) where: Base-Base interactions energy: -394.836 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.002 local terms energy: -151.957081 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.735 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -541.247474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.247474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.444455 (E_RNA) where: Base-Base interactions energy: -383.892 where: short stacking energy: -150.426 Base-Backbone interact. energy: -0.149 local terms energy: -158.304740 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -529.390434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.390434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.771942 (E_RNA) where: Base-Base interactions energy: -381.339 where: short stacking energy: -143.484 Base-Backbone interact. energy: -0.012 local terms energy: -148.421290 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -47.064 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: 430 Temperature: 1.200000 Total energy: -537.793111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.793111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.707896 (E_RNA) where: Base-Base interactions energy: -386.335 where: short stacking energy: -149.073 Base-Backbone interact. energy: -0.004 local terms energy: -152.369196 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -46.457 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: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -515.416622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.416622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.111129 (E_RNA) where: Base-Base interactions energy: -384.060 where: short stacking energy: -149.616 Base-Backbone interact. energy: -0.204 local terms energy: -131.847011 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -510.639626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.639626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.185908 (E_RNA) where: Base-Base interactions energy: -375.139 where: short stacking energy: -141.443 Base-Backbone interact. energy: -0.213 local terms energy: -135.834468 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -45.039 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: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -500.960574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.960574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.743539 (E_RNA) where: Base-Base interactions energy: -359.468 where: short stacking energy: -140.323 Base-Backbone interact. energy: -0.011 local terms energy: -143.265245 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -43.698 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: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -571.544742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.544742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.733760 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.002 local terms energy: -160.616294 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -563.367660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.367660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.388006 (E_RNA) where: Base-Base interactions energy: -403.802 where: short stacking energy: -159.302 Base-Backbone interact. energy: -0.003 local terms energy: -159.925432 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.020 (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: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -564.723236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.723236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.809361 (E_RNA) where: Base-Base interactions energy: -397.826 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.002 local terms energy: -166.981670 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -48.086 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: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -552.929569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.929569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.210382 (E_RNA) where: Base-Base interactions energy: -399.946 where: short stacking energy: -155.428 Base-Backbone interact. energy: -0.211 local terms energy: -153.052675 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -46.388 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: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -539.794038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.794038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.150122 (E_RNA) where: Base-Base interactions energy: -383.403 where: short stacking energy: -153.324 Base-Backbone interact. energy: -0.406 local terms energy: -157.470360 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -536.984543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.984543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.418761 (E_RNA) where: Base-Base interactions energy: -385.053 where: short stacking energy: -154.702 Base-Backbone interact. energy: -0.590 local terms energy: -151.776014 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -44.740 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: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -543.177894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.177894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.282514 (E_RNA) where: Base-Base interactions energy: -392.264 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.070 local terms energy: -154.177730 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -516.784159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.784159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.201245 (E_RNA) where: Base-Base interactions energy: -381.202 where: short stacking energy: -142.594 Base-Backbone interact. energy: -0.060 local terms energy: -135.938997 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -44.899 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: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -501.895687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.895687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.508950 (E_RNA) where: Base-Base interactions energy: -382.803 where: short stacking energy: -143.009 Base-Backbone interact. energy: 3.545 local terms energy: -123.723868 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -490.299981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.299981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.478797 (E_RNA) where: Base-Base interactions energy: -364.723 where: short stacking energy: -132.837 Base-Backbone interact. energy: -0.121 local terms energy: -125.635637 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -39.917 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: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -575.146207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.146207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.566316 (E_RNA) where: Base-Base interactions energy: -412.834 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.001 local terms energy: -162.731597 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -51.022 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: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -575.647327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.647327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.894713 (E_RNA) where: Base-Base interactions energy: -413.154 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.001 local terms energy: -164.654293 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -555.423279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.423279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.119347 (E_RNA) where: Base-Base interactions energy: -393.812 where: short stacking energy: -155.717 Base-Backbone interact. energy: 1.084 local terms energy: -163.391588 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -557.104580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.104580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.200218 (E_RNA) where: Base-Base interactions energy: -409.989 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.001 local terms energy: -147.209976 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -543.823765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.823765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.032768 (E_RNA) where: Base-Base interactions energy: -393.744 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.001 local terms energy: -150.287927 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -530.370340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.370340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.925160 (E_RNA) where: Base-Base interactions energy: -385.792 where: short stacking energy: -152.627 Base-Backbone interact. energy: -0.008 local terms energy: -145.124337 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -45.647 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: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -531.969931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.969931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.549676 (E_RNA) where: Base-Base interactions energy: -385.550 where: short stacking energy: -148.814 Base-Backbone interact. energy: -0.010 local terms energy: -147.120761 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -520.161385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.161385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.291932 (E_RNA) where: Base-Base interactions energy: -377.994 where: short stacking energy: -146.761 Base-Backbone interact. energy: -0.006 local terms energy: -142.292069 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -44.634 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: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -502.394543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.394543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.814234 (E_RNA) where: Base-Base interactions energy: -367.170 where: short stacking energy: -144.249 Base-Backbone interact. energy: 1.922 local terms energy: -137.566310 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -502.855797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.855797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.195270 (E_RNA) where: Base-Base interactions energy: -372.065 where: short stacking energy: -147.895 Base-Backbone interact. energy: -0.043 local terms energy: -133.534806 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -572.241205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.241205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.436666 (E_RNA) where: Base-Base interactions energy: -407.961 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.001 local terms energy: -164.474893 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -48.191 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: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -569.269189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.269189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.663282 (E_RNA) where: Base-Base interactions energy: -401.194 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.002 local terms energy: -168.467513 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -50.504 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: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -567.093339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.093339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.177577 (E_RNA) where: Base-Base interactions energy: -405.121 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.045 local terms energy: -162.404274 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -556.646120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.646120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.979811 (E_RNA) where: Base-Base interactions energy: -393.482 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.002 local terms energy: -163.495050 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -47.623 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: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -542.730150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.730150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.946539 (E_RNA) where: Base-Base interactions energy: -384.678 where: short stacking energy: -151.573 Base-Backbone interact. energy: -0.007 local terms energy: -158.276607 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -520.457798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.457798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.582536 (E_RNA) where: Base-Base interactions energy: -375.892 where: short stacking energy: -141.238 Base-Backbone interact. energy: -0.007 local terms energy: -144.850913 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -524.249647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.249647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.901376 (E_RNA) where: Base-Base interactions energy: -377.097 where: short stacking energy: -146.041 Base-Backbone interact. energy: -0.000 local terms energy: -147.803456 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -515.563335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.563335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.909968 (E_RNA) where: Base-Base interactions energy: -365.016 where: short stacking energy: -139.966 Base-Backbone interact. energy: -0.001 local terms energy: -151.960131 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -518.637534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.637534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.884592 (E_RNA) where: Base-Base interactions energy: -370.165 where: short stacking energy: -141.449 Base-Backbone interact. energy: -0.001 local terms energy: -148.718235 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -492.249320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.249320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.220455 (E_RNA) where: Base-Base interactions energy: -362.893 where: short stacking energy: -143.274 Base-Backbone interact. energy: -0.003 local terms energy: -134.182944 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.858 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -571.270100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.270100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.396838 (E_RNA) where: Base-Base interactions energy: -411.235 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.015 local terms energy: -161.349895 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -559.173562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.173562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.488552 (E_RNA) where: Base-Base interactions energy: -396.259 where: short stacking energy: -162.255 Base-Backbone interact. energy: -0.058 local terms energy: -163.171402 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -558.830099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.830099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.329023 (E_RNA) where: Base-Base interactions energy: -398.930 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.001 local terms energy: -163.894889 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.497 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -552.710173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.710173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.784950 (E_RNA) where: Base-Base interactions energy: -394.444 where: short stacking energy: -155.410 Base-Backbone interact. energy: -0.134 local terms energy: -158.207112 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -542.624164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.624164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.791256 (E_RNA) where: Base-Base interactions energy: -392.919 where: short stacking energy: -149.201 Base-Backbone interact. energy: 0.143 local terms energy: -150.015732 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -523.831306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.831306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.162683 (E_RNA) where: Base-Base interactions energy: -385.106 where: short stacking energy: -149.384 Base-Backbone interact. energy: -0.003 local terms energy: -139.053547 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -540.685974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.685974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.750336 (E_RNA) where: Base-Base interactions energy: -396.032 where: short stacking energy: -159.957 Base-Backbone interact. energy: -0.116 local terms energy: -144.602530 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -519.211682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.211682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.460255 (E_RNA) where: Base-Base interactions energy: -377.864 where: short stacking energy: -143.402 Base-Backbone interact. energy: -0.096 local terms energy: -141.500542 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -500.930396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.930396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.053395 (E_RNA) where: Base-Base interactions energy: -365.085 where: short stacking energy: -135.313 Base-Backbone interact. energy: 1.109 local terms energy: -137.077177 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -40.761 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: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -511.295919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.295919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.866681 (E_RNA) where: Base-Base interactions energy: -376.138 where: short stacking energy: -138.286 Base-Backbone interact. energy: -0.182 local terms energy: -135.546968 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -573.200307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.200307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.360218 (E_RNA) where: Base-Base interactions energy: -407.774 where: short stacking energy: -165.149 Base-Backbone interact. energy: -0.012 local terms energy: -166.232946 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -564.589605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.589605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.728462 (E_RNA) where: Base-Base interactions energy: -409.532 where: short stacking energy: -164.881 Base-Backbone interact. energy: -0.001 local terms energy: -155.500550 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -558.200027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.200027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.342018 (E_RNA) where: Base-Base interactions energy: -406.331 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.118 local terms energy: -151.892758 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -546.614651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.614651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.887136 (E_RNA) where: Base-Base interactions energy: -390.742 where: short stacking energy: -146.124 Base-Backbone interact. energy: -0.005 local terms energy: -156.140635 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -46.015 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: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -541.505390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.505390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.705877 (E_RNA) where: Base-Base interactions energy: -388.960 where: short stacking energy: -153.583 Base-Backbone interact. energy: -0.010 local terms energy: -152.736054 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -524.173827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.173827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.327302 (E_RNA) where: Base-Base interactions energy: -387.702 where: short stacking energy: -153.157 Base-Backbone interact. energy: -0.080 local terms energy: -136.625298 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.153 (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: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -512.395333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.395333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.331284 (E_RNA) where: Base-Base interactions energy: -375.409 where: short stacking energy: -144.750 Base-Backbone interact. energy: -0.001 local terms energy: -137.921873 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -41.604 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: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -515.699060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.699060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.530525 (E_RNA) where: Base-Base interactions energy: -381.084 where: short stacking energy: -144.570 Base-Backbone interact. energy: -0.023 local terms energy: -135.423384 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -514.236817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.236817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.903365 (E_RNA) where: Base-Base interactions energy: -381.503 where: short stacking energy: -146.032 Base-Backbone interact. energy: -0.250 local terms energy: -133.149881 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -42.561 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: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -506.237655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.237655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.417416 (E_RNA) where: Base-Base interactions energy: -369.316 where: short stacking energy: -135.813 Base-Backbone interact. energy: -0.127 local terms energy: -136.973959 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -577.870592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.870592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.317025 (E_RNA) where: Base-Base interactions energy: -411.097 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.010 local terms energy: -167.209698 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -49.585 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: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -571.564788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.564788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.634401 (E_RNA) where: Base-Base interactions energy: -408.884 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.004 local terms energy: -162.746246 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -49.964 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: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -548.508197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.508197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.600552 (E_RNA) where: Base-Base interactions energy: -394.388 where: short stacking energy: -153.322 Base-Backbone interact. energy: -0.133 local terms energy: -154.079193 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -46.157 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: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -550.700817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.700817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.925766 (E_RNA) where: Base-Base interactions energy: -398.578 where: short stacking energy: -154.949 Base-Backbone interact. energy: 1.012 local terms energy: -153.359635 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -540.151081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.151081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.352268 (E_RNA) where: Base-Base interactions energy: -393.949 where: short stacking energy: -152.421 Base-Backbone interact. energy: -0.001 local terms energy: -146.402842 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -47.587 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: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -533.057146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.057146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.481248 (E_RNA) where: Base-Base interactions energy: -392.819 where: short stacking energy: -151.863 Base-Backbone interact. energy: -0.412 local terms energy: -140.250075 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -45.431 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: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -516.355612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.355612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.535644 (E_RNA) where: Base-Base interactions energy: -382.572 where: short stacking energy: -151.218 Base-Backbone interact. energy: -0.588 local terms energy: -133.761243 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.180 (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: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -526.766455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.766455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.369670 (E_RNA) where: Base-Base interactions energy: -389.764 where: short stacking energy: -152.190 Base-Backbone interact. energy: -0.019 local terms energy: -137.586249 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -514.994347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.994347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.710730 (E_RNA) where: Base-Base interactions energy: -373.048 where: short stacking energy: -141.896 Base-Backbone interact. energy: -0.003 local terms energy: -142.660105 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -482.830744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.830744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.549735 (E_RNA) where: Base-Base interactions energy: -358.765 where: short stacking energy: -132.472 Base-Backbone interact. energy: -0.007 local terms energy: -124.778027 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -568.284144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.284144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.838856 (E_RNA) where: Base-Base interactions energy: -405.936 where: short stacking energy: -165.830 Base-Backbone interact. energy: 1.204 local terms energy: -164.107565 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -50.348 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: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -570.693004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.693004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.715229 (E_RNA) where: Base-Base interactions energy: -409.864 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.003 local terms energy: -160.980550 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -564.345882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.345882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.678923 (E_RNA) where: Base-Base interactions energy: -403.257 where: short stacking energy: -161.012 Base-Backbone interact. energy: -0.360 local terms energy: -161.061143 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -49.680 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: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -560.537117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.537117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.763714 (E_RNA) where: Base-Base interactions energy: -396.451 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.006 local terms energy: -164.306070 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -554.730002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.730002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.053881 (E_RNA) where: Base-Base interactions energy: -390.831 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.001 local terms energy: -164.221913 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -46.620 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: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -516.988363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.988363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.315834 (E_RNA) where: Base-Base interactions energy: -376.049 where: short stacking energy: -148.941 Base-Backbone interact. energy: -0.007 local terms energy: -141.568820 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -525.031347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.031347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.183864 (E_RNA) where: Base-Base interactions energy: -389.131 where: short stacking energy: -147.549 Base-Backbone interact. energy: -0.012 local terms energy: -136.040339 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -512.162803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.162803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.468676 (E_RNA) where: Base-Base interactions energy: -385.194 where: short stacking energy: -152.025 Base-Backbone interact. energy: -0.092 local terms energy: -127.182292 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -516.487244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.487244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.778565 (E_RNA) where: Base-Base interactions energy: -378.748 where: short stacking energy: -148.591 Base-Backbone interact. energy: 5.702 local terms energy: -143.732007 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -507.121819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.121819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.456340 (E_RNA) where: Base-Base interactions energy: -360.290 where: short stacking energy: -139.525 Base-Backbone interact. energy: -0.258 local terms energy: -146.909255 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -572.035023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.035023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.646476 (E_RNA) where: Base-Base interactions energy: -415.702 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.210 local terms energy: -157.090990 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.611 (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: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -560.712755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.712755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.363082 (E_RNA) where: Base-Base interactions energy: -412.970 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.001 local terms energy: -148.391666 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -574.173899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.173899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.624508 (E_RNA) where: Base-Base interactions energy: -406.818 where: short stacking energy: -162.930 Base-Backbone interact. energy: -0.007 local terms energy: -167.799535 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -553.976717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.976717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.556815 (E_RNA) where: Base-Base interactions energy: -400.901 where: short stacking energy: -159.082 Base-Backbone interact. energy: -0.007 local terms energy: -153.648081 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -537.090896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.090896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.333504 (E_RNA) where: Base-Base interactions energy: -388.377 where: short stacking energy: -150.261 Base-Backbone interact. energy: -0.361 local terms energy: -148.594920 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -530.362540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.362540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.629613 (E_RNA) where: Base-Base interactions energy: -384.723 where: short stacking energy: -145.475 Base-Backbone interact. energy: -0.574 local terms energy: -145.333006 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -44.321 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: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -523.302344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.302344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.692967 (E_RNA) where: Base-Base interactions energy: -387.345 where: short stacking energy: -153.980 Base-Backbone interact. energy: -0.009 local terms energy: -136.339500 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -41.593 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: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -513.576190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.576190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.963746 (E_RNA) where: Base-Base interactions energy: -378.380 where: short stacking energy: -143.883 Base-Backbone interact. energy: -0.022 local terms energy: -135.562067 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -41.364 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: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -512.206944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.206944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.506172 (E_RNA) where: Base-Base interactions energy: -370.464 where: short stacking energy: -145.533 Base-Backbone interact. energy: -0.005 local terms energy: -142.735900 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -493.322221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.322221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.708144 (E_RNA) where: Base-Base interactions energy: -353.939 where: short stacking energy: -133.679 Base-Backbone interact. energy: 0.466 local terms energy: -140.235805 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -42.384 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: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -576.645266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.645266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.829065 (E_RNA) where: Base-Base interactions energy: -406.162 where: short stacking energy: -161.079 Base-Backbone interact. energy: -0.298 local terms energy: -171.879112 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -565.622817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.622817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.890162 (E_RNA) where: Base-Base interactions energy: -408.641 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.281 local terms energy: -156.967600 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -552.534382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.534382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.786817 (E_RNA) where: Base-Base interactions energy: -400.447 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.123 local terms energy: -152.216642 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -47.725 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: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -547.026601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.026601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.109554 (E_RNA) where: Base-Base interactions energy: -397.585 where: short stacking energy: -157.018 Base-Backbone interact. energy: -0.001 local terms energy: -149.523493 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -42.466 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: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -543.376390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.376390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.100904 (E_RNA) where: Base-Base interactions energy: -391.345 where: short stacking energy: -152.328 Base-Backbone interact. energy: -0.592 local terms energy: -152.164201 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -534.312153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.312153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.981194 (E_RNA) where: Base-Base interactions energy: -384.010 where: short stacking energy: -148.233 Base-Backbone interact. energy: -0.004 local terms energy: -150.966895 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -44.147 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: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -537.954771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.954771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.440281 (E_RNA) where: Base-Base interactions energy: -390.259 where: short stacking energy: -150.061 Base-Backbone interact. energy: -0.019 local terms energy: -148.162438 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -45.040 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: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -512.749254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.749254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.296108 (E_RNA) where: Base-Base interactions energy: -367.174 where: short stacking energy: -144.716 Base-Backbone interact. energy: -0.025 local terms energy: -146.096301 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -513.474272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.474272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.955101 (E_RNA) where: Base-Base interactions energy: -370.469 where: short stacking energy: -141.260 Base-Backbone interact. energy: 0.904 local terms energy: -144.389910 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -506.645915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.645915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.965041 (E_RNA) where: Base-Base interactions energy: -371.443 where: short stacking energy: -142.965 Base-Backbone interact. energy: -0.079 local terms energy: -135.442131 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -43.530 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: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -578.438016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.438016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.533948 (E_RNA) where: Base-Base interactions energy: -409.508 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.586 local terms energy: -168.440313 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -569.194205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.194205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.462404 (E_RNA) where: Base-Base interactions energy: -406.998 where: short stacking energy: -162.585 Base-Backbone interact. energy: 0.030 local terms energy: -164.630359 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -563.963093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.963093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.201225 (E_RNA) where: Base-Base interactions energy: -406.975 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.001 local terms energy: -159.434592 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -549.217634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.217634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.800734 (E_RNA) where: Base-Base interactions energy: -395.288 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.006 local terms energy: -154.506611 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -47.981 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: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -529.608937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.608937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.027236 (E_RNA) where: Base-Base interactions energy: -379.177 where: short stacking energy: -147.454 Base-Backbone interact. energy: -0.333 local terms energy: -150.516501 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -543.218706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.218706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.649770 (E_RNA) where: Base-Base interactions energy: -387.451 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.157 local terms energy: -156.041051 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -523.887028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.887028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.023541 (E_RNA) where: Base-Base interactions energy: -379.694 where: short stacking energy: -145.618 Base-Backbone interact. energy: -0.045 local terms energy: -144.284052 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -506.747980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.747980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.173111 (E_RNA) where: Base-Base interactions energy: -368.564 where: short stacking energy: -141.586 Base-Backbone interact. energy: -0.049 local terms energy: -138.560102 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -42.840 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: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -514.140866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.140866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.440476 (E_RNA) where: Base-Base interactions energy: -380.398 where: short stacking energy: -146.062 Base-Backbone interact. energy: -0.016 local terms energy: -134.026738 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -513.828356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.828356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.939531 (E_RNA) where: Base-Base interactions energy: -356.044 where: short stacking energy: -134.965 Base-Backbone interact. energy: -0.009 local terms energy: -157.886764 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -570.167818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.167818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.521168 (E_RNA) where: Base-Base interactions energy: -412.536 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.042 local terms energy: -157.942875 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -556.915128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.915128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.171711 (E_RNA) where: Base-Base interactions energy: -402.156 where: short stacking energy: -156.713 Base-Backbone interact. energy: -0.093 local terms energy: -154.922899 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -552.092199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.092199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.392460 (E_RNA) where: Base-Base interactions energy: -397.387 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.004 local terms energy: -156.057355 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -547.781088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.781088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.213821 (E_RNA) where: Base-Base interactions energy: -402.618 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.002 local terms energy: -145.626426 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -548.088513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.088513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.097540 (E_RNA) where: Base-Base interactions energy: -402.637 where: short stacking energy: -159.447 Base-Backbone interact. energy: -0.001 local terms energy: -145.459550 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -532.174516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.174516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.303618 (E_RNA) where: Base-Base interactions energy: -376.890 where: short stacking energy: -147.770 Base-Backbone interact. energy: -0.017 local terms energy: -157.339681 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -44.995 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -529.582563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.582563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.240362 (E_RNA) where: Base-Base interactions energy: -375.604 where: short stacking energy: -143.744 Base-Backbone interact. energy: -0.082 local terms energy: -154.554545 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -537.394449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.394449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.447403 (E_RNA) where: Base-Base interactions energy: -393.136 where: short stacking energy: -153.435 Base-Backbone interact. energy: -0.043 local terms energy: -144.268537 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -46.846 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: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -516.358221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.358221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.903066 (E_RNA) where: Base-Base interactions energy: -379.105 where: short stacking energy: -151.123 Base-Backbone interact. energy: -0.076 local terms energy: -137.912502 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -513.080730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.080730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.257530 (E_RNA) where: Base-Base interactions energy: -375.660 where: short stacking energy: -143.541 Base-Backbone interact. energy: -0.118 local terms energy: -138.479380 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -580.230774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.230774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.304847 (E_RNA) where: Base-Base interactions energy: -419.324 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.000 local terms energy: -160.980702 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -48.731 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: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -566.302741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.302741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.908917 (E_RNA) where: Base-Base interactions energy: -406.616 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.825 local terms energy: -162.197506 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.729 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -550.109349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.109349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.200516 (E_RNA) where: Base-Base interactions energy: -403.945 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.014 local terms energy: -146.241764 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -47.722 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: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -546.017315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.017315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.095494 (E_RNA) where: Base-Base interactions energy: -389.684 where: short stacking energy: -152.964 Base-Backbone interact. energy: -0.040 local terms energy: -156.372378 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -49.582 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: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -540.555260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.555260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.755590 (E_RNA) where: Base-Base interactions energy: -392.155 where: short stacking energy: -149.336 Base-Backbone interact. energy: -0.003 local terms energy: -148.597885 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -533.927669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.927669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.347804 (E_RNA) where: Base-Base interactions energy: -386.380 where: short stacking energy: -155.542 Base-Backbone interact. energy: -0.080 local terms energy: -147.887986 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -50.483 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: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -537.029725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.029725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.695087 (E_RNA) where: Base-Base interactions energy: -386.293 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.002 local terms energy: -152.790198 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -511.771213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.771213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.219259 (E_RNA) where: Base-Base interactions energy: -374.392 where: short stacking energy: -145.359 Base-Backbone interact. energy: -0.130 local terms energy: -137.697678 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -517.241401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.241401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.602396 (E_RNA) where: Base-Base interactions energy: -382.927 where: short stacking energy: -146.229 Base-Backbone interact. energy: -0.002 local terms energy: -134.673959 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -502.286076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.286076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.965454 (E_RNA) where: Base-Base interactions energy: -367.917 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.337 local terms energy: -134.711857 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -46.098 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: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -572.375383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.375383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.427011 (E_RNA) where: Base-Base interactions energy: -410.628 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.022 local terms energy: -161.776740 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.052 (S_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: -559.234944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.234944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.377404 (E_RNA) where: Base-Base interactions energy: -403.978 where: short stacking energy: -156.218 Base-Backbone interact. energy: -0.050 local terms energy: -156.380841 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -559.087536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.087536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.328897 (E_RNA) where: Base-Base interactions energy: -401.255 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.007 local terms energy: -158.066651 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -47.916 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: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -548.152307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.152307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.444688 (E_RNA) where: Base-Base interactions energy: -390.744 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.001 local terms energy: -157.700390 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -46.426 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: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -550.976818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.976818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.660352 (E_RNA) where: Base-Base interactions energy: -395.496 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.252 local terms energy: -155.912157 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -51.378 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: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -539.679687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.679687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.424969 (E_RNA) where: Base-Base interactions energy: -388.652 where: short stacking energy: -154.492 Base-Backbone interact. energy: -0.043 local terms energy: -151.730430 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -520.663169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.663169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.282382 (E_RNA) where: Base-Base interactions energy: -375.144 where: short stacking energy: -135.501 Base-Backbone interact. energy: -0.302 local terms energy: -145.836785 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -524.765338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.765338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.421624 (E_RNA) where: Base-Base interactions energy: -379.181 where: short stacking energy: -146.301 Base-Backbone interact. energy: -0.004 local terms energy: -146.236863 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -512.797345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.797345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.048370 (E_RNA) where: Base-Base interactions energy: -385.319 where: short stacking energy: -155.503 Base-Backbone interact. energy: -0.002 local terms energy: -127.726678 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -502.026211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.026211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.650695 (E_RNA) where: Base-Base interactions energy: -367.706 where: short stacking energy: -141.945 Base-Backbone interact. energy: -0.322 local terms energy: -134.623520 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -44.673 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: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -573.132693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.132693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.362476 (E_RNA) where: Base-Base interactions energy: -419.924 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.307 local terms energy: -154.295324 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -568.680286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.680286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.889366 (E_RNA) where: Base-Base interactions energy: -410.795 where: short stacking energy: -168.701 Base-Backbone interact. energy: -0.054 local terms energy: -158.040940 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -548.465456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.465456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.704523 (E_RNA) where: Base-Base interactions energy: -393.036 where: short stacking energy: -148.094 Base-Backbone interact. energy: -0.124 local terms energy: -158.095230 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -44.580 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.551 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -544.640666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.640666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.337022 (E_RNA) where: Base-Base interactions energy: -390.962 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.154 local terms energy: -154.221019 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -542.036263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.036263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.087204 (E_RNA) where: Base-Base interactions energy: -387.404 where: short stacking energy: -152.878 Base-Backbone interact. energy: -0.000 local terms energy: -154.682762 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -47.825 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: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -537.173364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.173364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.350530 (E_RNA) where: Base-Base interactions energy: -382.885 where: short stacking energy: -151.697 Base-Backbone interact. energy: -0.004 local terms energy: -154.461802 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -515.287501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.287501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.271126 (E_RNA) where: Base-Base interactions energy: -369.114 where: short stacking energy: -140.425 Base-Backbone interact. energy: -0.018 local terms energy: -147.305402 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -528.457448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.457448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.006119 (E_RNA) where: Base-Base interactions energy: -391.115 where: short stacking energy: -155.316 Base-Backbone interact. energy: 0.094 local terms energy: -137.985602 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -500.769738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.769738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.580520 (E_RNA) where: Base-Base interactions energy: -370.857 where: short stacking energy: -150.914 Base-Backbone interact. energy: -0.003 local terms energy: -130.720569 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -506.516296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.516296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.018511 (E_RNA) where: Base-Base interactions energy: -374.075 where: short stacking energy: -141.517 Base-Backbone interact. energy: 0.016 local terms energy: -132.958852 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -41.130 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: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -575.174441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.174441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.425445 (E_RNA) where: Base-Base interactions energy: -407.825 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.157 local terms energy: -168.453151 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.251 (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: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -572.493244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.493244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.507576 (E_RNA) where: Base-Base interactions energy: -412.403 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.282 local terms energy: -159.822678 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -552.776643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.776643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.088364 (E_RNA) where: Base-Base interactions energy: -397.875 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.001 local terms energy: -155.212540 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -48.295 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: 445 Temperature: 1.050000 Total energy: -549.613837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.613837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.749570 (E_RNA) where: Base-Base interactions energy: -398.674 where: short stacking energy: -154.108 Base-Backbone interact. energy: -0.157 local terms energy: -150.918319 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -544.695434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.695434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.958088 (E_RNA) where: Base-Base interactions energy: -389.886 where: short stacking energy: -153.795 Base-Backbone interact. energy: -0.244 local terms energy: -154.828564 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -545.020371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.020371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.530566 (E_RNA) where: Base-Base interactions energy: -391.212 where: short stacking energy: -153.268 Base-Backbone interact. energy: -0.000 local terms energy: -155.675716 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -524.915007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.915007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.278246 (E_RNA) where: Base-Base interactions energy: -380.544 where: short stacking energy: -148.844 Base-Backbone interact. energy: 0.492 local terms energy: -145.226660 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -520.553953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.553953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.777590 (E_RNA) where: Base-Base interactions energy: -374.447 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.093 local terms energy: -146.237737 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -45.116 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: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -508.404980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.404980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.954370 (E_RNA) where: Base-Base interactions energy: -383.329 where: short stacking energy: -148.665 Base-Backbone interact. energy: -0.043 local terms energy: -127.122811 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -506.253907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.253907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.746555 (E_RNA) where: Base-Base interactions energy: -372.489 where: short stacking energy: -144.218 Base-Backbone interact. energy: -0.006 local terms energy: -134.252525 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -43.917 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: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -569.911869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.911869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.466962 (E_RNA) where: Base-Base interactions energy: -410.686 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.044 local terms energy: -159.736511 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -48.999 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: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -566.381102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.381102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.656337 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.001 local terms energy: -160.426151 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.724 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -559.156693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.156693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.512273 (E_RNA) where: Base-Base interactions energy: -403.603 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.045 local terms energy: -156.913379 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -545.078357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.078357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.407217 (E_RNA) where: Base-Base interactions energy: -391.780 where: short stacking energy: -155.154 Base-Backbone interact. energy: -0.197 local terms energy: -153.430302 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -43.364 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: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -544.531842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.531842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.613574 (E_RNA) where: Base-Base interactions energy: -399.729 where: short stacking energy: -152.326 Base-Backbone interact. energy: -0.613 local terms energy: -144.271645 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -48.257 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: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -545.465188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.465188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.730597 (E_RNA) where: Base-Base interactions energy: -386.482 where: short stacking energy: -151.434 Base-Backbone interact. energy: -0.001 local terms energy: -159.248530 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -47.181 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: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -528.514457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.514457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.726953 (E_RNA) where: Base-Base interactions energy: -379.271 where: short stacking energy: -145.252 Base-Backbone interact. energy: -0.025 local terms energy: -149.431321 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -525.012761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.012761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.314176 (E_RNA) where: Base-Base interactions energy: -379.578 where: short stacking energy: -146.789 Base-Backbone interact. energy: -0.013 local terms energy: -145.898663 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -496.898465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.898465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.652881 (E_RNA) where: Base-Base interactions energy: -360.501 where: short stacking energy: -136.619 Base-Backbone interact. energy: -0.041 local terms energy: -137.110951 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -495.462926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.462926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.879932 (E_RNA) where: Base-Base interactions energy: -348.917 where: short stacking energy: -129.711 Base-Backbone interact. energy: -0.078 local terms energy: -146.884685 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -42.015 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: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -563.047958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.047958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.608472 (E_RNA) where: Base-Base interactions energy: -407.766 where: short stacking energy: -153.502 Base-Backbone interact. energy: -0.019 local terms energy: -155.916748 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -580.396923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.396923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.641101 (E_RNA) where: Base-Base interactions energy: -412.129 where: short stacking energy: -162.265 Base-Backbone interact. energy: -0.029 local terms energy: -168.483745 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -48.611 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: 447 Temperature: 1.000000 Total energy: -564.869588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.869588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.307874 (E_RNA) where: Base-Base interactions energy: -403.014 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.002 local terms energy: -162.380537 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -547.462638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.462638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.977105 (E_RNA) where: Base-Base interactions energy: -404.427 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.034 local terms energy: -143.516102 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -46.433 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: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -546.177588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.177588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.544876 (E_RNA) where: Base-Base interactions energy: -392.211 where: short stacking energy: -157.349 Base-Backbone interact. energy: -0.001 local terms energy: -154.333057 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -539.919105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.919105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.038645 (E_RNA) where: Base-Base interactions energy: -390.819 where: short stacking energy: -155.099 Base-Backbone interact. energy: -0.003 local terms energy: -149.217147 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -532.583735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.583735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.946133 (E_RNA) where: Base-Base interactions energy: -385.686 where: short stacking energy: -154.539 Base-Backbone interact. energy: -0.002 local terms energy: -147.257304 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -508.855632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.855632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.316032 (E_RNA) where: Base-Base interactions energy: -369.670 where: short stacking energy: -147.169 Base-Backbone interact. energy: -0.001 local terms energy: -139.645497 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -42.103 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: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -518.983750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.983750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.269701 (E_RNA) where: Base-Base interactions energy: -378.175 where: short stacking energy: -144.467 Base-Backbone interact. energy: -0.029 local terms energy: -141.601398 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -499.053847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.053847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.560070 (E_RNA) where: Base-Base interactions energy: -371.895 where: short stacking energy: -147.015 Base-Backbone interact. energy: -0.006 local terms energy: -127.659488 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -43.580 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: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -569.116624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.116624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.496544 (E_RNA) where: Base-Base interactions energy: -403.235 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.001 local terms energy: -166.260332 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -553.786896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.786896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.245056 (E_RNA) where: Base-Base interactions energy: -395.606 where: short stacking energy: -155.745 Base-Backbone interact. energy: 0.096 local terms energy: -159.471307 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -559.540119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.540119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.929442 (E_RNA) where: Base-Base interactions energy: -398.305 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.004 local terms energy: -161.620477 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -49.484 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: 448 Temperature: 1.050000 Total energy: -555.691579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.691579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.101673 (E_RNA) where: Base-Base interactions energy: -395.235 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.254 local terms energy: -160.612419 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -536.454711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.454711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.367420 (E_RNA) where: Base-Base interactions energy: -386.142 where: short stacking energy: -155.726 Base-Backbone interact. energy: -0.259 local terms energy: -150.967065 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -44.133 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: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -540.324599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.324599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.539679 (E_RNA) where: Base-Base interactions energy: -384.234 where: short stacking energy: -146.879 Base-Backbone interact. energy: -0.000 local terms energy: -156.305653 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -45.245 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: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -518.312812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.312812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.685981 (E_RNA) where: Base-Base interactions energy: -384.816 where: short stacking energy: -150.787 Base-Backbone interact. energy: 1.864 local terms energy: -135.981204 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -42.825 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -513.937195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.937195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.106688 (E_RNA) where: Base-Base interactions energy: -372.183 where: short stacking energy: -141.640 Base-Backbone interact. energy: -0.100 local terms energy: -141.824273 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -43.449 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: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -516.874769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.874769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.007898 (E_RNA) where: Base-Base interactions energy: -380.508 where: short stacking energy: -144.041 Base-Backbone interact. energy: 0.239 local terms energy: -136.738506 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -490.398104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.398104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.242082 (E_RNA) where: Base-Base interactions energy: -364.717 where: short stacking energy: -137.304 Base-Backbone interact. energy: -0.289 local terms energy: -126.235923 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -570.907730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.907730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.090385 (E_RNA) where: Base-Base interactions energy: -402.261 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.002 local terms energy: -168.826802 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.656 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: 449 Temperature: 0.950000 Total energy: -567.165197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.165197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.465643 (E_RNA) where: Base-Base interactions energy: -408.368 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.006 local terms energy: -159.091524 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -48.538 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: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -561.221039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.221039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.424519 (E_RNA) where: Base-Base interactions energy: -409.689 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.042 local terms energy: -151.693717 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -49.533 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: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -546.915101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.915101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.080375 (E_RNA) where: Base-Base interactions energy: -394.063 where: short stacking energy: -154.224 Base-Backbone interact. energy: -0.003 local terms energy: -153.013553 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -546.790152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.790152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.188074 (E_RNA) where: Base-Base interactions energy: -387.756 where: short stacking energy: -154.141 Base-Backbone interact. energy: -0.220 local terms energy: -159.211636 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -535.160981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.160981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.580593 (E_RNA) where: Base-Base interactions energy: -384.203 where: short stacking energy: -140.980 Base-Backbone interact. energy: -0.100 local terms energy: -151.619215 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -533.984107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.984107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.102786 (E_RNA) where: Base-Base interactions energy: -387.105 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.239 local terms energy: -146.758704 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -520.241033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.241033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.400965 (E_RNA) where: Base-Base interactions energy: -373.452 where: short stacking energy: -147.044 Base-Backbone interact. energy: -0.053 local terms energy: -146.895304 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -509.670164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.670164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.211186 (E_RNA) where: Base-Base interactions energy: -375.095 where: short stacking energy: -145.291 Base-Backbone interact. energy: 1.467 local terms energy: -136.583576 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -44.753 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: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -494.033491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.033491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.400890 (E_RNA) where: Base-Base interactions energy: -368.550 where: short stacking energy: -141.678 Base-Backbone interact. energy: -0.595 local terms energy: -125.255395 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -568.387169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.387169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.558323 (E_RNA) where: Base-Base interactions energy: -411.050 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.041 local terms energy: -157.467374 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -564.656401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.656401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.503235 (E_RNA) where: Base-Base interactions energy: -402.155 where: short stacking energy: -163.075 Base-Backbone interact. energy: -0.001 local terms energy: -163.717385 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -550.864543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.864543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.008045 (E_RNA) where: Base-Base interactions energy: -401.446 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.010 local terms energy: -149.599407 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -549.933070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.933070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.287326 (E_RNA) where: Base-Base interactions energy: -388.930 where: short stacking energy: -151.776 Base-Backbone interact. energy: -0.001 local terms energy: -161.402694 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -554.399787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.399787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.603123 (E_RNA) where: Base-Base interactions energy: -398.290 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.008 local terms energy: -156.305791 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -539.245262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.245262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.423748 (E_RNA) where: Base-Base interactions energy: -386.245 where: short stacking energy: -148.743 Base-Backbone interact. energy: -0.111 local terms energy: -153.823471 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -527.622693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.622693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.257104 (E_RNA) where: Base-Base interactions energy: -387.618 where: short stacking energy: -147.526 Base-Backbone interact. energy: -0.151 local terms energy: -140.487555 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -46.099 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: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -525.944421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.944421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.692071 (E_RNA) where: Base-Base interactions energy: -391.976 where: short stacking energy: -152.264 Base-Backbone interact. energy: -0.002 local terms energy: -134.714410 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -46.191 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: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -515.452717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.452717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.817821 (E_RNA) where: Base-Base interactions energy: -369.293 where: short stacking energy: -140.649 Base-Backbone interact. energy: -0.005 local terms energy: -146.520027 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -505.167656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.167656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.430270 (E_RNA) where: Base-Base interactions energy: -374.573 where: short stacking energy: -144.034 Base-Backbone interact. energy: 1.004 local terms energy: -131.861105 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -43.829 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: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -571.243451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.243451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.297678 (E_RNA) where: Base-Base interactions energy: -405.486 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.001 local terms energy: -165.811443 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -570.537545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.537545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.798490 (E_RNA) where: Base-Base interactions energy: -413.388 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.081 local terms energy: -157.328731 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -559.620571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.620571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.952313 (E_RNA) where: Base-Base interactions energy: -404.762 where: short stacking energy: -155.261 Base-Backbone interact. energy: -0.001 local terms energy: -155.189291 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -48.420 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: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -541.210801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.210801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.217826 (E_RNA) where: Base-Base interactions energy: -395.620 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.014 local terms energy: -146.584797 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -532.280030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.280030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.467508 (E_RNA) where: Base-Base interactions energy: -384.250 where: short stacking energy: -151.067 Base-Backbone interact. energy: -0.092 local terms energy: -148.124965 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -538.364381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.364381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.686169 (E_RNA) where: Base-Base interactions energy: -393.223 where: short stacking energy: -154.479 Base-Backbone interact. energy: -0.067 local terms energy: -145.395919 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -48.134 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: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -513.300675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.300675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.712188 (E_RNA) where: Base-Base interactions energy: -375.794 where: short stacking energy: -144.037 Base-Backbone interact. energy: -0.662 local terms energy: -137.256310 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -524.774334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.774334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.950957 (E_RNA) where: Base-Base interactions energy: -381.135 where: short stacking energy: -149.047 Base-Backbone interact. energy: -0.008 local terms energy: -143.807946 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -40.620 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: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -503.306729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.306729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.648101 (E_RNA) where: Base-Base interactions energy: -369.453 where: short stacking energy: -147.043 Base-Backbone interact. energy: -0.048 local terms energy: -134.147044 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -44.603 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: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -496.313265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.313265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.932326 (E_RNA) where: Base-Base interactions energy: -366.453 where: short stacking energy: -133.858 Base-Backbone interact. energy: -0.088 local terms energy: -130.390736 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -41.609 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: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -571.955385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.955385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.554855 (E_RNA) where: Base-Base interactions energy: -408.542 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.035 local terms energy: -163.977296 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -48.003 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: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -571.493352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.493352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.808972 (E_RNA) where: Base-Base interactions energy: -404.793 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.004 local terms energy: -167.012684 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -50.800 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: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -538.002275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.002275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.478270 (E_RNA) where: Base-Base interactions energy: -390.766 where: short stacking energy: -151.833 Base-Backbone interact. energy: -0.011 local terms energy: -148.135910 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -555.486815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.486815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.672083 (E_RNA) where: Base-Base interactions energy: -400.760 where: short stacking energy: -158.926 Base-Backbone interact. energy: -0.010 local terms energy: -155.031906 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -557.760490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.760490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.919141 (E_RNA) where: Base-Base interactions energy: -403.263 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.411 local terms energy: -154.574394 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -533.133620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.133620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.793625 (E_RNA) where: Base-Base interactions energy: -394.527 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.067 local terms energy: -139.199779 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -48.411 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: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -526.925001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.925001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.276209 (E_RNA) where: Base-Base interactions energy: -378.005 where: short stacking energy: -141.674 Base-Backbone interact. energy: -0.844 local terms energy: -148.426722 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -46.466 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: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -514.849870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.849870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.857188 (E_RNA) where: Base-Base interactions energy: -369.463 where: short stacking energy: -145.149 Base-Backbone interact. energy: -0.244 local terms energy: -146.150153 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -45.347 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: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -500.812900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.812900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.662466 (E_RNA) where: Base-Base interactions energy: -353.116 where: short stacking energy: -129.755 Base-Backbone interact. energy: -0.386 local terms energy: -148.159967 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -42.141 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: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -501.423801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.423801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.651519 (E_RNA) where: Base-Base interactions energy: -354.112 where: short stacking energy: -140.076 Base-Backbone interact. energy: 0.119 local terms energy: -148.659175 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -574.337495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.337495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.603872 (E_RNA) where: Base-Base interactions energy: -409.702 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.005 local terms energy: -164.897667 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -561.076129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.076129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.540816 (E_RNA) where: Base-Base interactions energy: -397.712 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.290 local terms energy: -163.610349 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -564.966478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.966478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.073754 (E_RNA) where: Base-Base interactions energy: -409.364 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.000 local terms energy: -156.589152 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.107 (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: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -545.506765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.506765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.671209 (E_RNA) where: Base-Base interactions energy: -397.294 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.019 local terms energy: -148.358580 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -48.239 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: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -543.903691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.903691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.077368 (E_RNA) where: Base-Base interactions energy: -386.897 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.006 local terms energy: -157.174341 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -530.722359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.722359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.915741 (E_RNA) where: Base-Base interactions energy: -383.128 where: short stacking energy: -147.242 Base-Backbone interact. energy: -0.252 local terms energy: -147.535734 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -514.103690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.103690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.921302 (E_RNA) where: Base-Base interactions energy: -372.578 where: short stacking energy: -148.005 Base-Backbone interact. energy: -0.374 local terms energy: -141.969627 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -45.168 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: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -520.192674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.192674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.698433 (E_RNA) where: Base-Base interactions energy: -379.560 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.062 local terms energy: -141.087377 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -495.954745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.954745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.174570 (E_RNA) where: Base-Base interactions energy: -365.109 where: short stacking energy: -135.134 Base-Backbone interact. energy: -0.620 local terms energy: -130.446162 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -40.824 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: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -486.913586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.913586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.533766 (E_RNA) where: Base-Base interactions energy: -352.883 where: short stacking energy: -132.468 Base-Backbone interact. energy: -0.031 local terms energy: -135.281632 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -573.731529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.731529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.043961 (E_RNA) where: Base-Base interactions energy: -402.749 where: short stacking energy: -158.721 Base-Backbone interact. energy: -0.002 local terms energy: -171.656205 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.312 (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: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -579.977164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.977164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.071150 (E_RNA) where: Base-Base interactions energy: -415.649 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.246 local terms energy: -164.176146 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -557.317143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.317143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.472751 (E_RNA) where: Base-Base interactions energy: -410.634 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.002 local terms energy: -146.837138 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -49.889 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: 454 Temperature: 1.050000 Total energy: -549.481986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.481986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.769343 (E_RNA) where: Base-Base interactions energy: -404.031 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.291 local terms energy: -145.446888 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -548.433944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.433944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.892058 (E_RNA) where: Base-Base interactions energy: -390.554 where: short stacking energy: -157.491 Base-Backbone interact. energy: -0.413 local terms energy: -159.724941 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -544.412323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.412323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.148007 (E_RNA) where: Base-Base interactions energy: -398.568 where: short stacking energy: -160.465 Base-Backbone interact. energy: -0.151 local terms energy: -146.428528 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -44.047 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: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -531.634806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.634806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.215697 (E_RNA) where: Base-Base interactions energy: -382.751 where: short stacking energy: -153.244 Base-Backbone interact. energy: -0.002 local terms energy: -149.463268 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -514.338257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.338257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.628269 (E_RNA) where: Base-Base interactions energy: -374.574 where: short stacking energy: -142.380 Base-Backbone interact. energy: -0.018 local terms energy: -140.036513 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -44.032 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: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -503.103956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.103956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.752551 (E_RNA) where: Base-Base interactions energy: -374.383 where: short stacking energy: -137.004 Base-Backbone interact. energy: -0.329 local terms energy: -129.040324 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -502.994929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.994929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.886723 (E_RNA) where: Base-Base interactions energy: -357.739 where: short stacking energy: -131.618 Base-Backbone interact. energy: -0.014 local terms energy: -146.133879 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -583.275539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.275539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.275539 (E_RNA) where: Base-Base interactions energy: -422.447 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.041 local terms energy: -160.787118 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -566.325618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.325618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.557760 (E_RNA) where: Base-Base interactions energy: -408.374 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.021 local terms energy: -158.162933 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -562.264942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.264942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.499199 (E_RNA) where: Base-Base interactions energy: -401.149 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.006 local terms energy: -161.603562 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -546.030631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.030631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.297185 (E_RNA) where: Base-Base interactions energy: -398.901 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.002 local terms energy: -147.394152 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -558.267935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.267935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.395376 (E_RNA) where: Base-Base interactions energy: -405.713 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.001 local terms energy: -152.681175 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -549.230584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.230584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.380725 (E_RNA) where: Base-Base interactions energy: -394.369 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.933 local terms energy: -154.079304 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -525.236120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.236120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.587999 (E_RNA) where: Base-Base interactions energy: -374.101 where: short stacking energy: -144.049 Base-Backbone interact. energy: -0.062 local terms energy: -151.425472 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -520.080882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.080882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.309241 (E_RNA) where: Base-Base interactions energy: -392.040 where: short stacking energy: -154.540 Base-Backbone interact. energy: -0.014 local terms energy: -128.255800 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -515.863667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.863667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.484372 (E_RNA) where: Base-Base interactions energy: -372.677 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.401 local terms energy: -143.405728 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -496.758783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.758783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.367786 (E_RNA) where: Base-Base interactions energy: -367.795 where: short stacking energy: -140.229 Base-Backbone interact. energy: 0.282 local terms energy: -129.854643 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -566.827027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.827027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.300308 (E_RNA) where: Base-Base interactions energy: -402.507 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.014 local terms energy: -164.779277 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -45.001 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: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -564.685450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.685450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.133689 (E_RNA) where: Base-Base interactions energy: -409.992 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.010 local terms energy: -155.131679 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -49.087 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: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -545.620982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.620982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.088044 (E_RNA) where: Base-Base interactions energy: -394.777 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.001 local terms energy: -151.310145 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -562.832411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.832411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.919179 (E_RNA) where: Base-Base interactions energy: -401.709 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.003 local terms energy: -161.207154 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -46.505 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: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -553.160803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.160803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.652758 (E_RNA) where: Base-Base interactions energy: -398.398 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.031 local terms energy: -155.223929 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -51.723 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: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -528.091723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.091723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.628390 (E_RNA) where: Base-Base interactions energy: -394.157 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.029 local terms energy: -135.248027 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -541.446379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.446379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.570225 (E_RNA) where: Base-Base interactions energy: -390.376 where: short stacking energy: -151.300 Base-Backbone interact. energy: -0.053 local terms energy: -151.141515 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -46.647 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: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -507.609081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.609081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.450033 (E_RNA) where: Base-Base interactions energy: -381.530 where: short stacking energy: -150.841 Base-Backbone interact. energy: -0.005 local terms energy: -126.914951 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -510.511493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.511493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.379859 (E_RNA) where: Base-Base interactions energy: -364.159 where: short stacking energy: -144.385 Base-Backbone interact. energy: -0.020 local terms energy: -147.200561 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -489.465343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.465343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.232382 (E_RNA) where: Base-Base interactions energy: -353.868 where: short stacking energy: -135.204 Base-Backbone interact. energy: -0.070 local terms energy: -136.294480 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -45.545 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: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -562.418284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.418284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.058475 (E_RNA) where: Base-Base interactions energy: -398.033 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.033 local terms energy: -164.993009 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -48.738 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: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -557.561870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.561870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.891374 (E_RNA) where: Base-Base interactions energy: -399.119 where: short stacking energy: -159.127 Base-Backbone interact. energy: -1.175 local terms energy: -157.597212 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -552.623198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.623198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.609632 (E_RNA) where: Base-Base interactions energy: -398.021 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.420 local terms energy: -155.168558 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -49.421 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: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -557.475204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.475204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.629170 (E_RNA) where: Base-Base interactions energy: -404.658 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.052 local terms energy: -152.919117 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -49.213 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: 457 Temperature: 1.100000 Total energy: -556.446883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.446883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.570798 (E_RNA) where: Base-Base interactions energy: -400.471 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.003 local terms energy: -156.096609 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -537.480163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.480163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.895113 (E_RNA) where: Base-Base interactions energy: -386.120 where: short stacking energy: -153.456 Base-Backbone interact. energy: -0.005 local terms energy: -151.770140 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -527.805483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.805483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.275896 (E_RNA) where: Base-Base interactions energy: -391.708 where: short stacking energy: -148.624 Base-Backbone interact. energy: -0.146 local terms energy: -136.422172 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -41.972 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: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -523.176235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.176235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.476302 (E_RNA) where: Base-Base interactions energy: -373.442 where: short stacking energy: -146.608 Base-Backbone interact. energy: -0.018 local terms energy: -150.016215 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -49.218 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: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -513.835864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.835864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.293759 (E_RNA) where: Base-Base interactions energy: -375.590 where: short stacking energy: -147.445 Base-Backbone interact. energy: -0.001 local terms energy: -138.702882 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -499.324991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.324991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.510375 (E_RNA) where: Base-Base interactions energy: -363.455 where: short stacking energy: -144.500 Base-Backbone interact. energy: -0.005 local terms energy: -137.050704 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -46.951 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: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -573.392903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.392903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.730212 (E_RNA) where: Base-Base interactions energy: -415.865 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.002 local terms energy: -158.080446 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -558.002737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.002737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.030666 (E_RNA) where: Base-Base interactions energy: -401.626 where: short stacking energy: -158.423 Base-Backbone interact. energy: -0.243 local terms energy: -156.161206 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -46.702 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: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -564.967162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.967162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.181733 (E_RNA) where: Base-Base interactions energy: -412.121 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.011 local terms energy: -153.050227 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -49.805 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: 458 Temperature: 1.050000 Total energy: -541.970735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.970735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.236705 (E_RNA) where: Base-Base interactions energy: -397.359 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.158 local terms energy: -144.719497 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -46.724 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: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -545.510447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.510447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.547558 (E_RNA) where: Base-Base interactions energy: -389.822 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.078 local terms energy: -155.646757 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -46.868 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: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -535.903020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.903020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.299362 (E_RNA) where: Base-Base interactions energy: -393.238 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.000 local terms energy: -143.060397 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -46.338 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: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -544.271528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.271528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.630565 (E_RNA) where: Base-Base interactions energy: -400.081 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.009 local terms energy: -144.540358 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -48.247 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: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -506.164361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.164361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.352669 (E_RNA) where: Base-Base interactions energy: -367.715 where: short stacking energy: -137.371 Base-Backbone interact. energy: -0.011 local terms energy: -138.626871 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -46.345 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: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -507.183908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.183908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.562901 (E_RNA) where: Base-Base interactions energy: -371.096 where: short stacking energy: -138.812 Base-Backbone interact. energy: -0.618 local terms energy: -135.849360 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -512.643956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.643956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.115951 (E_RNA) where: Base-Base interactions energy: -373.911 where: short stacking energy: -139.746 Base-Backbone interact. energy: -0.023 local terms energy: -139.181254 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -44.557 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: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -569.867829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.867829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.901648 (E_RNA) where: Base-Base interactions energy: -411.010 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.157 local terms energy: -158.734800 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -48.317 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: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -571.263905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.263905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.431041 (E_RNA) where: Base-Base interactions energy: -406.254 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.001 local terms energy: -166.189821 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -566.646249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.646249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.856592 (E_RNA) where: Base-Base interactions energy: -404.652 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.576 local terms energy: -161.629176 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -538.034493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.034493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.715910 (E_RNA) where: Base-Base interactions energy: -390.754 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.043 local terms energy: -147.919084 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -43.627 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: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -549.178089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.178089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.379201 (E_RNA) where: Base-Base interactions energy: -398.254 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.486 local terms energy: -150.639204 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -48.673 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: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -556.380108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.380108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.672506 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.001 local terms energy: -161.837978 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -539.179534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.179534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.318248 (E_RNA) where: Base-Base interactions energy: -395.016 where: short stacking energy: -157.426 Base-Backbone interact. energy: -0.011 local terms energy: -144.290861 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -520.795116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.795116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.573212 (E_RNA) where: Base-Base interactions energy: -383.623 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.010 local terms energy: -137.940160 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -502.694086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.694086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.914289 (E_RNA) where: Base-Base interactions energy: -375.077 where: short stacking energy: -142.983 Base-Backbone interact. energy: -0.151 local terms energy: -127.686090 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -44.556 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: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -509.082486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.082486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.587461 (E_RNA) where: Base-Base interactions energy: -360.604 where: short stacking energy: -139.233 Base-Backbone interact. energy: -0.011 local terms energy: -148.971743 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -574.342893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.342893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.232716 (E_RNA) where: Base-Base interactions energy: -401.212 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.003 local terms energy: -174.243936 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -560.517989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.517989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.032011 (E_RNA) where: Base-Base interactions energy: -402.406 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.012 local terms energy: -158.784012 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -556.436777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.436777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.938880 (E_RNA) where: Base-Base interactions energy: -393.146 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.007 local terms energy: -163.785990 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -550.981489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.981489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.313542 (E_RNA) where: Base-Base interactions energy: -400.398 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.160 local terms energy: -150.755692 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -543.396220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.396220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.746088 (E_RNA) where: Base-Base interactions energy: -384.063 where: short stacking energy: -151.453 Base-Backbone interact. energy: -0.000 local terms energy: -159.682786 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -44.542 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: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -537.949579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.949579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.345879 (E_RNA) where: Base-Base interactions energy: -387.511 where: short stacking energy: -150.426 Base-Backbone interact. energy: -0.016 local terms energy: -150.950261 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -511.941896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.941896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.947456 (E_RNA) where: Base-Base interactions energy: -375.177 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.020 local terms energy: -137.750087 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -527.151874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.151874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.269262 (E_RNA) where: Base-Base interactions energy: -386.914 where: short stacking energy: -148.727 Base-Backbone interact. energy: -0.281 local terms energy: -140.074169 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -44.721 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: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -512.665792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.665792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.339648 (E_RNA) where: Base-Base interactions energy: -376.739 where: short stacking energy: -140.226 Base-Backbone interact. energy: -0.110 local terms energy: -136.489970 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -507.674342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.674342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.130386 (E_RNA) where: Base-Base interactions energy: -365.912 where: short stacking energy: -142.635 Base-Backbone interact. energy: -0.030 local terms energy: -142.188169 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -44.126 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: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -581.310913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.310913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.399902 (E_RNA) where: Base-Base interactions energy: -417.804 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.000 local terms energy: -165.013314 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -556.545251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.545251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.904412 (E_RNA) where: Base-Base interactions energy: -396.182 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.004 local terms energy: -160.717716 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -560.556090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.556090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.722488 (E_RNA) where: Base-Base interactions energy: -400.215 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.003 local terms energy: -160.953073 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -546.018518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.018518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.257563 (E_RNA) where: Base-Base interactions energy: -388.564 where: short stacking energy: -149.220 Base-Backbone interact. energy: -0.049 local terms energy: -157.645226 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -47.460 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: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -539.939985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.939985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.323111 (E_RNA) where: Base-Base interactions energy: -393.398 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.415 local terms energy: -146.510102 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -535.753062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.753062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.447907 (E_RNA) where: Base-Base interactions energy: -397.247 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.028 local terms energy: -139.172376 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -45.466 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: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -535.780822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.780822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.684577 (E_RNA) where: Base-Base interactions energy: -387.174 where: short stacking energy: -152.711 Base-Backbone interact. energy: -0.093 local terms energy: -149.417121 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -44.195 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: 461 Temperature: 1.250000 Total energy: -527.407306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.407306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.726869 (E_RNA) where: Base-Base interactions energy: -385.277 where: short stacking energy: -145.714 Base-Backbone interact. energy: -0.003 local terms energy: -142.785389 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -520.847404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.847404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.115167 (E_RNA) where: Base-Base interactions energy: -367.367 where: short stacking energy: -140.628 Base-Backbone interact. energy: -0.001 local terms energy: -154.048240 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -510.231347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.231347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.490996 (E_RNA) where: Base-Base interactions energy: -380.660 where: short stacking energy: -149.595 Base-Backbone interact. energy: -0.046 local terms energy: -129.784920 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -43.574 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: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -569.948061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.948061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.095807 (E_RNA) where: Base-Base interactions energy: -409.839 where: short stacking energy: -169.810 Base-Backbone interact. energy: -0.001 local terms energy: -160.256421 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -565.122916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.122916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.352890 (E_RNA) where: Base-Base interactions energy: -401.070 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.004 local terms energy: -164.279121 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.171 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: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -551.818763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.818763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.975471 (E_RNA) where: Base-Base interactions energy: -398.560 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.001 local terms energy: -153.414744 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -563.095267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.095267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.695018 (E_RNA) where: Base-Base interactions energy: -412.700 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.043 local terms energy: -150.952588 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -51.192 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: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -538.370689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.370689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.748840 (E_RNA) where: Base-Base interactions energy: -397.107 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.006 local terms energy: -141.636048 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -531.614790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.614790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.694393 (E_RNA) where: Base-Base interactions energy: -382.903 where: short stacking energy: -152.514 Base-Backbone interact. energy: -0.325 local terms energy: -148.466765 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -526.307274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.307274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.098865 (E_RNA) where: Base-Base interactions energy: -386.870 where: short stacking energy: -151.784 Base-Backbone interact. energy: -0.009 local terms energy: -140.219867 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: 0.792 (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: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -515.458380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.458380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.962224 (E_RNA) where: Base-Base interactions energy: -375.758 where: short stacking energy: -142.955 Base-Backbone interact. energy: -0.001 local terms energy: -140.202943 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -516.082188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.082188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.318609 (E_RNA) where: Base-Base interactions energy: -383.889 where: short stacking energy: -150.750 Base-Backbone interact. energy: -0.009 local terms energy: -132.653451 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -500.770038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.770038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.187485 (E_RNA) where: Base-Base interactions energy: -366.026 where: short stacking energy: -143.577 Base-Backbone interact. energy: -0.063 local terms energy: -135.098934 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -42.656 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: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -570.659098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.659098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.955844 (E_RNA) where: Base-Base interactions energy: -401.361 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.384 local terms energy: -169.210836 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -49.931 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: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -561.617129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.617129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.823025 (E_RNA) where: Base-Base interactions energy: -394.154 where: short stacking energy: -156.106 Base-Backbone interact. energy: -0.000 local terms energy: -167.668610 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -50.996 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: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -556.296859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.296859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.390280 (E_RNA) where: Base-Base interactions energy: -404.055 where: short stacking energy: -156.573 Base-Backbone interact. energy: -0.001 local terms energy: -152.334016 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -544.779792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.779792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.176441 (E_RNA) where: Base-Base interactions energy: -396.014 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.055 local terms energy: -149.107357 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -49.090 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: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -550.092354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.092354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.158506 (E_RNA) where: Base-Base interactions energy: -401.405 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.007 local terms energy: -148.745865 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -45.787 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: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -540.151625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.151625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.612402 (E_RNA) where: Base-Base interactions energy: -398.127 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.029 local terms energy: -142.456488 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -47.902 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: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -528.365851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.365851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.005020 (E_RNA) where: Base-Base interactions energy: -377.988 where: short stacking energy: -143.642 Base-Backbone interact. energy: -0.618 local terms energy: -150.398960 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -514.651087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.651087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.008874 (E_RNA) where: Base-Base interactions energy: -374.814 where: short stacking energy: -145.627 Base-Backbone interact. energy: -0.148 local terms energy: -140.046709 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -512.405210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.405210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.941127 (E_RNA) where: Base-Base interactions energy: -374.577 where: short stacking energy: -144.564 Base-Backbone interact. energy: -0.081 local terms energy: -138.282935 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -496.426269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.426269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.174027 (E_RNA) where: Base-Base interactions energy: -373.395 where: short stacking energy: -146.857 Base-Backbone interact. energy: -0.007 local terms energy: -123.772865 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -41.409 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: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -577.962631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.962631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.107526 (E_RNA) where: Base-Base interactions energy: -409.222 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.009 local terms energy: -169.875795 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 1.145 (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: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -567.970807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.970807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.295365 (E_RNA) where: Base-Base interactions energy: -397.031 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.037 local terms energy: -171.226638 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -563.686551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.686551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.728672 (E_RNA) where: Base-Base interactions energy: -401.042 where: short stacking energy: -153.372 Base-Backbone interact. energy: -0.427 local terms energy: -162.259658 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -543.880940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.880940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.066075 (E_RNA) where: Base-Base interactions energy: -387.121 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.001 local terms energy: -156.943926 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -33.624 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -525.703024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.703024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.989739 (E_RNA) where: Base-Base interactions energy: -383.777 where: short stacking energy: -145.882 Base-Backbone interact. energy: -0.000 local terms energy: -142.212615 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -547.536557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.536557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.784733 (E_RNA) where: Base-Base interactions energy: -391.489 where: short stacking energy: -153.468 Base-Backbone interact. energy: -0.003 local terms energy: -156.292832 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -517.520689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.520689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.807710 (E_RNA) where: Base-Base interactions energy: -382.435 where: short stacking energy: -145.171 Base-Backbone interact. energy: -0.144 local terms energy: -135.228618 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -41.628 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: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -518.202451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.202451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.846665 (E_RNA) where: Base-Base interactions energy: -387.302 where: short stacking energy: -150.729 Base-Backbone interact. energy: -1.356 local terms energy: -130.188885 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -507.990596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.990596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.933455 (E_RNA) where: Base-Base interactions energy: -373.626 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.166 local terms energy: -135.141593 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -42.472 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: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -498.523932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.523932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.121712 (E_RNA) where: Base-Base interactions energy: -370.850 where: short stacking energy: -142.497 Base-Backbone interact. energy: 0.031 local terms energy: -128.302257 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -574.764495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.764495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.040991 (E_RNA) where: Base-Base interactions energy: -411.607 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.001 local terms energy: -163.432698 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -564.226058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.226058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.487839 (E_RNA) where: Base-Base interactions energy: -399.555 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.233 local terms energy: -164.700472 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -50.554 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: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -555.704176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.704176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.015179 (E_RNA) where: Base-Base interactions energy: -395.272 where: short stacking energy: -156.676 Base-Backbone interact. energy: -0.001 local terms energy: -160.742692 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -545.622729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.622729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.310468 (E_RNA) where: Base-Base interactions energy: -390.667 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.611 local terms energy: -155.032589 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -46.340 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: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -542.436200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.436200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.510474 (E_RNA) where: Base-Base interactions energy: -401.087 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.006 local terms energy: -141.417482 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -533.143952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.143952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.229326 (E_RNA) where: Base-Base interactions energy: -382.114 where: short stacking energy: -146.502 Base-Backbone interact. energy: -0.259 local terms energy: -150.856375 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -44.240 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: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -525.530830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.530830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.665956 (E_RNA) where: Base-Base interactions energy: -384.833 where: short stacking energy: -143.916 Base-Backbone interact. energy: -0.256 local terms energy: -140.576256 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -515.772930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.772930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.142972 (E_RNA) where: Base-Base interactions energy: -383.117 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.051 local terms energy: -133.406534 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -503.837496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.837496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.045947 (E_RNA) where: Base-Base interactions energy: -356.003 where: short stacking energy: -131.095 Base-Backbone interact. energy: -0.213 local terms energy: -148.705748 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -492.285040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.285040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.218074 (E_RNA) where: Base-Base interactions energy: -372.126 where: short stacking energy: -142.713 Base-Backbone interact. energy: -0.003 local terms energy: -121.857885 where: bonds (distance) C4'-P energy: -5.067 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -571.110302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.110302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.162451 (E_RNA) where: Base-Base interactions energy: -413.489 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.002 local terms energy: -157.672249 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.052 (S_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: 466 Temperature: 0.950000 Total energy: -553.170375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.170375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.736193 (E_RNA) where: Base-Base interactions energy: -397.200 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.332 local terms energy: -156.285476 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -559.441214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.441214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.777195 (E_RNA) where: Base-Base interactions energy: -404.420 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.006 local terms energy: -155.350929 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.033 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: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -557.223738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.223738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.567048 (E_RNA) where: Base-Base interactions energy: -397.260 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.015 local terms energy: -160.291916 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -51.556 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: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -537.444576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.444576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.952301 (E_RNA) where: Base-Base interactions energy: -390.229 where: short stacking energy: -150.951 Base-Backbone interact. energy: -0.122 local terms energy: -147.601497 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -527.768177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.768177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.119216 (E_RNA) where: Base-Base interactions energy: -378.354 where: short stacking energy: -145.764 Base-Backbone interact. energy: -0.003 local terms energy: -149.761586 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -545.577319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.577319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.871621 (E_RNA) where: Base-Base interactions energy: -393.289 where: short stacking energy: -153.456 Base-Backbone interact. energy: -0.001 local terms energy: -152.582243 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -529.523140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.523140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.586593 (E_RNA) where: Base-Base interactions energy: -390.414 where: short stacking energy: -155.796 Base-Backbone interact. energy: -0.362 local terms energy: -138.809793 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -44.125 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: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -509.759321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.759321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.039076 (E_RNA) where: Base-Base interactions energy: -376.073 where: short stacking energy: -145.927 Base-Backbone interact. energy: -0.110 local terms energy: -133.856395 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -43.087 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: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -502.290352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.290352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.920437 (E_RNA) where: Base-Base interactions energy: -381.251 where: short stacking energy: -147.757 Base-Backbone interact. energy: 0.466 local terms energy: -122.135298 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -46.096 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: 467 Temperature: 0.900000 Total energy: -571.769021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.769021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.808929 (E_RNA) where: Base-Base interactions energy: -405.781 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.299 local terms energy: -165.728838 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -564.931710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.931710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.225183 (E_RNA) where: Base-Base interactions energy: -404.953 where: short stacking energy: -153.947 Base-Backbone interact. energy: -0.001 local terms energy: -160.281150 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -545.547451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.547451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.687703 (E_RNA) where: Base-Base interactions energy: -395.408 where: short stacking energy: -155.345 Base-Backbone interact. energy: -0.046 local terms energy: -151.147707 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -545.434716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.434716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.088728 (E_RNA) where: Base-Base interactions energy: -395.461 where: short stacking energy: -154.153 Base-Backbone interact. energy: -0.010 local terms energy: -150.617061 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -45.462 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: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -541.929668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.929668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.238324 (E_RNA) where: Base-Base interactions energy: -401.460 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.043 local terms energy: -140.735754 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -47.663 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: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -546.452879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.452879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.192442 (E_RNA) where: Base-Base interactions energy: -392.075 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.053 local terms energy: -155.065128 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -530.494171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.494171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.875703 (E_RNA) where: Base-Base interactions energy: -383.417 where: short stacking energy: -144.833 Base-Backbone interact. energy: -0.002 local terms energy: -149.316964 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -505.415504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.415504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.354167 (E_RNA) where: Base-Base interactions energy: -364.430 where: short stacking energy: -137.478 Base-Backbone interact. energy: -0.692 local terms energy: -142.057997 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -512.166105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.166105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.554226 (E_RNA) where: Base-Base interactions energy: -378.167 where: short stacking energy: -150.996 Base-Backbone interact. energy: -0.087 local terms energy: -135.282714 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -514.683180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.683180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.566277 (E_RNA) where: Base-Base interactions energy: -378.561 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.030 local terms energy: -136.974973 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -583.061598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.061598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.361903 (E_RNA) where: Base-Base interactions energy: -413.330 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.048 local terms energy: -169.983540 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -51.751 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: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -574.175238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.175238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.709800 (E_RNA) where: Base-Base interactions energy: -407.908 where: short stacking energy: -163.134 Base-Backbone interact. energy: -0.001 local terms energy: -166.800265 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -554.167202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.167202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.739272 (E_RNA) where: Base-Base interactions energy: -400.683 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.294 local terms energy: -153.762438 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -46.173 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: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -545.142697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.142697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.437699 (E_RNA) where: Base-Base interactions energy: -388.179 where: short stacking energy: -152.504 Base-Backbone interact. energy: -0.055 local terms energy: -157.203387 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -545.868663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.868663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.016114 (E_RNA) where: Base-Base interactions energy: -400.073 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.292 local terms energy: -145.650768 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -537.738973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.738973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.049403 (E_RNA) where: Base-Base interactions energy: -383.665 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.003 local terms energy: -154.380850 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -516.175253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.175253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.534162 (E_RNA) where: Base-Base interactions energy: -376.929 where: short stacking energy: -143.559 Base-Backbone interact. energy: -0.190 local terms energy: -140.324428 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -524.885458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.885458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.164469 (E_RNA) where: Base-Base interactions energy: -382.057 where: short stacking energy: -146.482 Base-Backbone interact. energy: -0.291 local terms energy: -142.816719 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -510.865026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.865026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.144613 (E_RNA) where: Base-Base interactions energy: -383.477 where: short stacking energy: -146.270 Base-Backbone interact. energy: -0.202 local terms energy: -127.972343 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -507.665087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.665087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.995135 (E_RNA) where: Base-Base interactions energy: -381.346 where: short stacking energy: -143.924 Base-Backbone interact. energy: -0.156 local terms energy: -126.607854 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -11.193 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -578.004492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.004492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.130861 (E_RNA) where: Base-Base interactions energy: -411.354 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.005 local terms energy: -166.771909 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -49.349 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: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -572.627842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.627842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.688363 (E_RNA) where: Base-Base interactions energy: -413.390 where: short stacking energy: -164.248 Base-Backbone interact. energy: -0.000 local terms energy: -159.298501 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -560.431269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.431269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.792021 (E_RNA) where: Base-Base interactions energy: -397.744 where: short stacking energy: -153.492 Base-Backbone interact. energy: -0.002 local terms energy: -163.046489 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -547.306785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.306785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.463873 (E_RNA) where: Base-Base interactions energy: -394.612 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.046 local terms energy: -153.267169 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -536.263262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.263262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.970748 (E_RNA) where: Base-Base interactions energy: -384.209 where: short stacking energy: -155.325 Base-Backbone interact. energy: -0.139 local terms energy: -152.622239 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -49.459 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: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -527.618697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.618697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.278285 (E_RNA) where: Base-Base interactions energy: -386.391 where: short stacking energy: -151.196 Base-Backbone interact. energy: -0.008 local terms energy: -141.878971 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -45.573 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: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -538.380971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.380971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.611771 (E_RNA) where: Base-Base interactions energy: -389.837 where: short stacking energy: -157.238 Base-Backbone interact. energy: -0.001 local terms energy: -148.773358 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -530.107827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.107827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.469758 (E_RNA) where: Base-Base interactions energy: -398.520 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.166 local terms energy: -131.784012 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -510.788800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.788800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.460982 (E_RNA) where: Base-Base interactions energy: -361.017 where: short stacking energy: -132.675 Base-Backbone interact. energy: -0.072 local terms energy: -150.372396 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -497.946867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.946867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.306086 (E_RNA) where: Base-Base interactions energy: -367.628 where: short stacking energy: -139.187 Base-Backbone interact. energy: -0.064 local terms energy: -130.614005 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -571.934491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.934491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.091167 (E_RNA) where: Base-Base interactions energy: -406.411 where: short stacking energy: -163.042 Base-Backbone interact. energy: 0.565 local terms energy: -166.244473 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -48.113 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: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -565.764950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.764950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.921923 (E_RNA) where: Base-Base interactions energy: -409.152 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.001 local terms energy: -156.769684 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -559.335243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.335243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.469296 (E_RNA) where: Base-Base interactions energy: -399.551 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.013 local terms energy: -159.905850 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -46.225 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: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -545.897415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.897415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.325193 (E_RNA) where: Base-Base interactions energy: -391.229 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.005 local terms energy: -155.090677 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.249 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: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -558.328278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.328278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.579445 (E_RNA) where: Base-Base interactions energy: -403.184 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.012 local terms energy: -155.383613 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -49.551 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: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -532.461873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.461873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.879845 (E_RNA) where: Base-Base interactions energy: -383.595 where: short stacking energy: -151.759 Base-Backbone interact. energy: -0.194 local terms energy: -149.090288 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -520.843104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.843104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.467589 (E_RNA) where: Base-Base interactions energy: -382.585 where: short stacking energy: -144.776 Base-Backbone interact. energy: -0.006 local terms energy: -138.876569 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -47.911 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: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -512.635823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.635823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.817066 (E_RNA) where: Base-Base interactions energy: -384.022 where: short stacking energy: -149.230 Base-Backbone interact. energy: -0.001 local terms energy: -128.794499 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -44.988 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: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -527.385680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.385680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.759071 (E_RNA) where: Base-Base interactions energy: -383.657 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.304 local terms energy: -143.855442 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -495.353681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.353681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.764012 (E_RNA) where: Base-Base interactions energy: -363.885 where: short stacking energy: -136.678 Base-Backbone interact. energy: -0.061 local terms energy: -131.817793 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -43.954 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: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -577.600555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.600555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.975284 (E_RNA) where: Base-Base interactions energy: -411.744 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.001 local terms energy: -166.230019 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -47.496 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: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -566.024298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.024298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.483175 (E_RNA) where: Base-Base interactions energy: -409.067 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.002 local terms energy: -157.413877 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -48.967 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: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -570.763549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.763549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.301343 (E_RNA) where: Base-Base interactions energy: -403.209 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.697 local terms energy: -167.394772 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -543.108960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.108960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.491894 (E_RNA) where: Base-Base interactions energy: -390.619 where: short stacking energy: -147.913 Base-Backbone interact. energy: -0.319 local terms energy: -152.553743 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -551.276517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.276517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.522049 (E_RNA) where: Base-Base interactions energy: -402.538 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.004 local terms energy: -149.607244 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -529.287890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.287890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.382898 (E_RNA) where: Base-Base interactions energy: -396.415 where: short stacking energy: -155.663 Base-Backbone interact. energy: -0.004 local terms energy: -133.691945 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -526.949656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.949656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.590342 (E_RNA) where: Base-Base interactions energy: -380.982 where: short stacking energy: -143.451 Base-Backbone interact. energy: -0.469 local terms energy: -146.139760 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -44.062 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -519.649372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.649372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.901719 (E_RNA) where: Base-Base interactions energy: -376.459 where: short stacking energy: -145.747 Base-Backbone interact. energy: -0.131 local terms energy: -143.311646 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -48.144 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: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -505.518285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.518285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.207068 (E_RNA) where: Base-Base interactions energy: -372.650 where: short stacking energy: -142.496 Base-Backbone interact. energy: -0.003 local terms energy: -133.553424 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -508.985395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.985395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.526233 (E_RNA) where: Base-Base interactions energy: -378.475 where: short stacking energy: -152.188 Base-Backbone interact. energy: -0.565 local terms energy: -130.486547 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -568.985214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.985214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.312650 (E_RNA) where: Base-Base interactions energy: -407.918 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.000 local terms energy: -161.394401 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -48.770 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: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -566.282815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.282815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.472301 (E_RNA) where: Base-Base interactions energy: -410.565 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.049 local terms energy: -155.858773 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -50.879 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: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -552.470409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.470409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.877652 (E_RNA) where: Base-Base interactions energy: -394.177 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.703 local terms energy: -157.997659 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -44.918 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: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -557.909406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.909406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.162996 (E_RNA) where: Base-Base interactions energy: -396.596 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.002 local terms energy: -161.564877 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -530.933382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.933382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.975324 (E_RNA) where: Base-Base interactions energy: -388.422 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.101 local terms energy: -142.452402 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -44.988 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: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -519.937461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.937461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.204961 (E_RNA) where: Base-Base interactions energy: -375.816 where: short stacking energy: -145.161 Base-Backbone interact. energy: -0.402 local terms energy: -143.987292 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -528.339770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.339770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.840775 (E_RNA) where: Base-Base interactions energy: -368.962 where: short stacking energy: -147.050 Base-Backbone interact. energy: -0.007 local terms energy: -159.871650 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -46.190 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: 472 Temperature: 1.250000 Total energy: -518.917545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.917545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.209807 (E_RNA) where: Base-Base interactions energy: -386.223 where: short stacking energy: -146.682 Base-Backbone interact. energy: -0.005 local terms energy: -132.981970 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -44.997 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: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -506.118793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.118793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.627436 (E_RNA) where: Base-Base interactions energy: -365.817 where: short stacking energy: -136.181 Base-Backbone interact. energy: -0.561 local terms energy: -140.249419 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -502.396383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.396383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.379765 (E_RNA) where: Base-Base interactions energy: -359.441 where: short stacking energy: -144.260 Base-Backbone interact. energy: -0.006 local terms energy: -143.932357 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -575.260433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.260433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.414079 (E_RNA) where: Base-Base interactions energy: -411.501 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.000 local terms energy: -163.913244 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -562.652575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.652575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.949781 (E_RNA) where: Base-Base interactions energy: -399.929 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.032 local terms energy: -162.988974 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -556.765974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.765974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.828686 (E_RNA) where: Base-Base interactions energy: -404.808 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.296 local terms energy: -151.724815 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -543.544260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.544260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.416743 (E_RNA) where: Base-Base interactions energy: -389.971 where: short stacking energy: -155.431 Base-Backbone interact. energy: -1.162 local terms energy: -153.283667 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -45.338 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: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -547.560605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.560605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.819300 (E_RNA) where: Base-Base interactions energy: -389.796 where: short stacking energy: -154.339 Base-Backbone interact. energy: -0.009 local terms energy: -159.348792 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -535.128162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.128162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.568600 (E_RNA) where: Base-Base interactions energy: -392.691 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.045 local terms energy: -142.832142 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -529.568155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.568155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.173623 (E_RNA) where: Base-Base interactions energy: -379.215 where: short stacking energy: -150.090 Base-Backbone interact. energy: -0.580 local terms energy: -150.378025 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -44.099 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: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -513.921042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.921042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.248449 (E_RNA) where: Base-Base interactions energy: -372.661 where: short stacking energy: -140.425 Base-Backbone interact. energy: -0.015 local terms energy: -141.571615 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -42.162 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: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -507.287930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.287930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.530324 (E_RNA) where: Base-Base interactions energy: -371.704 where: short stacking energy: -136.141 Base-Backbone interact. energy: -0.122 local terms energy: -135.704683 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -40.932 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: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -493.382986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.382986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.987393 (E_RNA) where: Base-Base interactions energy: -360.849 where: short stacking energy: -140.074 Base-Backbone interact. energy: -0.011 local terms energy: -133.127138 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -42.996 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: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -575.462337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.462337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.185647 (E_RNA) where: Base-Base interactions energy: -409.857 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.000 local terms energy: -166.327921 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -52.008 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: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -571.217062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.217062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.649671 (E_RNA) where: Base-Base interactions energy: -399.558 where: short stacking energy: -160.634 Base-Backbone interact. energy: -0.002 local terms energy: -172.088924 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -50.227 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: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -554.681828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.681828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.010924 (E_RNA) where: Base-Base interactions energy: -403.844 where: short stacking energy: -160.689 Base-Backbone interact. energy: -0.029 local terms energy: -154.213282 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -544.868307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.868307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.252494 (E_RNA) where: Base-Base interactions energy: -394.926 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.226 local terms energy: -150.099541 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -536.414503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.414503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.858988 (E_RNA) where: Base-Base interactions energy: -392.364 where: short stacking energy: -152.442 Base-Backbone interact. energy: -0.000 local terms energy: -144.842519 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -539.066885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.066885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.605051 (E_RNA) where: Base-Base interactions energy: -395.003 where: short stacking energy: -150.620 Base-Backbone interact. energy: -0.007 local terms energy: -145.789177 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -521.835031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.835031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.988400 (E_RNA) where: Base-Base interactions energy: -388.364 where: short stacking energy: -152.796 Base-Backbone interact. energy: -0.004 local terms energy: -133.620360 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -509.816770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.816770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.017518 (E_RNA) where: Base-Base interactions energy: -384.522 where: short stacking energy: -148.151 Base-Backbone interact. energy: -0.100 local terms energy: -125.395253 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -498.863579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.863579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.490566 (E_RNA) where: Base-Base interactions energy: -361.856 where: short stacking energy: -142.448 Base-Backbone interact. energy: -0.384 local terms energy: -138.230760 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -486.614294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.614294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.097737 (E_RNA) where: Base-Base interactions energy: -352.248 where: short stacking energy: -134.434 Base-Backbone interact. energy: 0.176 local terms energy: -135.025030 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -576.822249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.822249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.142036 (E_RNA) where: Base-Base interactions energy: -411.254 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.172 local terms energy: -165.715760 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -49.170 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: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -569.505597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.505597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.783368 (E_RNA) where: Base-Base interactions energy: -406.365 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.002 local terms energy: -163.416249 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -562.104975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.104975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.218067 (E_RNA) where: Base-Base interactions energy: -395.703 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.007 local terms energy: -166.507910 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -50.221 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: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -542.857985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.857985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.998154 (E_RNA) where: Base-Base interactions energy: -389.926 where: short stacking energy: -152.406 Base-Backbone interact. energy: -0.009 local terms energy: -153.063521 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -47.901 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: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -534.520142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.520142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.362278 (E_RNA) where: Base-Base interactions energy: -394.277 where: short stacking energy: -153.036 Base-Backbone interact. energy: -0.098 local terms energy: -140.986865 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.842 (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: 475 Temperature: 1.150000 Total energy: -535.193809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.193809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.465280 (E_RNA) where: Base-Base interactions energy: -389.093 where: short stacking energy: -150.473 Base-Backbone interact. energy: -0.147 local terms energy: -148.119116 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -534.153983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.153983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.348888 (E_RNA) where: Base-Base interactions energy: -386.623 where: short stacking energy: -153.818 Base-Backbone interact. energy: -0.001 local terms energy: -147.725050 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -516.767290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.767290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.310780 (E_RNA) where: Base-Base interactions energy: -379.054 where: short stacking energy: -144.167 Base-Backbone interact. energy: -0.576 local terms energy: -137.680299 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -494.429333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.429333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.751356 (E_RNA) where: Base-Base interactions energy: -366.043 where: short stacking energy: -141.155 Base-Backbone interact. energy: -0.668 local terms energy: -128.247304 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -499.088801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.088801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.702693 (E_RNA) where: Base-Base interactions energy: -367.402 where: short stacking energy: -143.392 Base-Backbone interact. energy: -0.002 local terms energy: -132.299264 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -44.138 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: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -572.438806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.438806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.685518 (E_RNA) where: Base-Base interactions energy: -406.330 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.001 local terms energy: -166.728617 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.247 (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: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -569.645639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.645639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.836572 (E_RNA) where: Base-Base interactions energy: -411.727 where: short stacking energy: -162.921 Base-Backbone interact. energy: -0.089 local terms energy: -159.318029 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -552.077504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.077504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.533550 (E_RNA) where: Base-Base interactions energy: -403.432 where: short stacking energy: -158.944 Base-Backbone interact. energy: -0.039 local terms energy: -149.062479 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -45.608 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: 476 Temperature: 1.050000 Total energy: -552.139468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.139468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.466489 (E_RNA) where: Base-Base interactions energy: -392.642 where: short stacking energy: -149.811 Base-Backbone interact. energy: -0.002 local terms energy: -159.822445 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -550.620376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.620376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.083680 (E_RNA) where: Base-Base interactions energy: -397.684 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.022 local terms energy: -153.642749 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -536.987533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.987533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.573238 (E_RNA) where: Base-Base interactions energy: -392.787 where: short stacking energy: -154.980 Base-Backbone interact. energy: -0.030 local terms energy: -144.755900 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -45.335 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: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -521.122836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.122836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.273763 (E_RNA) where: Base-Base interactions energy: -386.241 where: short stacking energy: -150.475 Base-Backbone interact. energy: -0.677 local terms energy: -134.356226 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -44.307 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: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -515.696368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.696368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.986114 (E_RNA) where: Base-Base interactions energy: -375.489 where: short stacking energy: -145.647 Base-Backbone interact. energy: -0.016 local terms energy: -140.481334 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -43.123 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: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -518.171497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.171497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.676387 (E_RNA) where: Base-Base interactions energy: -379.313 where: short stacking energy: -152.614 Base-Backbone interact. energy: -0.003 local terms energy: -139.479803 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -494.916719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.916719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.585078 (E_RNA) where: Base-Base interactions energy: -368.762 where: short stacking energy: -142.039 Base-Backbone interact. energy: -0.103 local terms energy: -127.685217 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -576.593227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.593227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.766738 (E_RNA) where: Base-Base interactions energy: -409.309 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.001 local terms energy: -167.457345 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -49.914 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: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -562.960634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.960634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.448669 (E_RNA) where: Base-Base interactions energy: -397.318 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.016 local terms energy: -166.115096 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -51.145 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: 477 Temperature: 1.000000 Total energy: -565.631927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.631927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.883324 (E_RNA) where: Base-Base interactions energy: -403.522 where: short stacking energy: -157.238 Base-Backbone interact. energy: -0.029 local terms energy: -162.332332 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -49.264 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: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -549.904468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.904468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.942514 (E_RNA) where: Base-Base interactions energy: -398.376 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.002 local terms energy: -151.564538 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -554.445541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.445541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.619960 (E_RNA) where: Base-Base interactions energy: -397.248 where: short stacking energy: -156.385 Base-Backbone interact. energy: -0.013 local terms energy: -157.358799 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -538.662536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.662536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.871841 (E_RNA) where: Base-Base interactions energy: -377.739 where: short stacking energy: -147.099 Base-Backbone interact. energy: -0.011 local terms energy: -161.122468 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -47.187 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: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -515.716700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.716700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.212010 (E_RNA) where: Base-Base interactions energy: -377.880 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.018 local terms energy: -138.314195 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -521.105501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.105501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.246898 (E_RNA) where: Base-Base interactions energy: -379.059 where: short stacking energy: -148.088 Base-Backbone interact. energy: -0.001 local terms energy: -142.370090 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -511.420104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.420104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.643269 (E_RNA) where: Base-Base interactions energy: -373.476 where: short stacking energy: -140.922 Base-Backbone interact. energy: -0.004 local terms energy: -138.163066 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -506.332712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.332712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.690020 (E_RNA) where: Base-Base interactions energy: -376.950 where: short stacking energy: -145.952 Base-Backbone interact. energy: -0.014 local terms energy: -129.725699 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -45.330 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: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -576.786214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.786214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.099422 (E_RNA) where: Base-Base interactions energy: -404.903 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.124 local terms energy: -172.071968 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -574.752446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.752446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.836143 (E_RNA) where: Base-Base interactions energy: -411.220 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.000 local terms energy: -164.327212 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -560.685782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.685782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.857233 (E_RNA) where: Base-Base interactions energy: -407.028 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.024 local terms energy: -153.805203 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -547.064924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.064924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.360637 (E_RNA) where: Base-Base interactions energy: -392.234 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.001 local terms energy: -155.125630 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -51.166 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: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -541.513549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.513549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.213100 (E_RNA) where: Base-Base interactions energy: -392.102 where: short stacking energy: -147.064 Base-Backbone interact. energy: -0.042 local terms energy: -150.069546 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -45.499 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: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -532.075276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.075276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.461346 (E_RNA) where: Base-Base interactions energy: -386.265 where: short stacking energy: -147.345 Base-Backbone interact. energy: -0.171 local terms energy: -146.025472 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -525.430630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.430630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.638247 (E_RNA) where: Base-Base interactions energy: -380.190 where: short stacking energy: -150.265 Base-Backbone interact. energy: -0.044 local terms energy: -145.404213 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -514.314765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.314765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.899471 (E_RNA) where: Base-Base interactions energy: -379.547 where: short stacking energy: -147.595 Base-Backbone interact. energy: -0.019 local terms energy: -135.333981 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -503.536435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.536435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.061081 (E_RNA) where: Base-Base interactions energy: -374.414 where: short stacking energy: -140.973 Base-Backbone interact. energy: -0.354 local terms energy: -129.293387 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -43.255 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: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -493.770787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.770787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.174833 (E_RNA) where: Base-Base interactions energy: -357.926 where: short stacking energy: -135.271 Base-Backbone interact. energy: -0.526 local terms energy: -135.722188 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -42.952 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: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -575.066853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.066853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.208570 (E_RNA) where: Base-Base interactions energy: -410.429 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.002 local terms energy: -164.827108 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -574.033698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.033698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.232500 (E_RNA) where: Base-Base interactions energy: -413.202 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.004 local terms energy: -161.027217 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -50.711 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: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -562.560133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.560133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.736593 (E_RNA) where: Base-Base interactions energy: -407.159 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.037 local terms energy: -155.540474 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -48.909 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: 479 Temperature: 1.050000 Total energy: -567.234374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.234374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.640522 (E_RNA) where: Base-Base interactions energy: -404.946 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.013 local terms energy: -162.681554 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -48.987 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: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -544.694976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.694976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.039264 (E_RNA) where: Base-Base interactions energy: -395.892 where: short stacking energy: -152.605 Base-Backbone interact. energy: -0.030 local terms energy: -149.117198 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -533.407025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.407025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.997600 (E_RNA) where: Base-Base interactions energy: -383.681 where: short stacking energy: -142.444 Base-Backbone interact. energy: -0.118 local terms energy: -150.198950 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -533.735075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.735075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.105129 (E_RNA) where: Base-Base interactions energy: -379.321 where: short stacking energy: -146.840 Base-Backbone interact. energy: -0.141 local terms energy: -154.643055 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -47.087 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: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -509.772540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.772540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.578881 (E_RNA) where: Base-Base interactions energy: -382.720 where: short stacking energy: -154.114 Base-Backbone interact. energy: -0.089 local terms energy: -127.769844 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -43.508 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: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -513.211975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.211975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.955348 (E_RNA) where: Base-Base interactions energy: -380.599 where: short stacking energy: -147.390 Base-Backbone interact. energy: -0.014 local terms energy: -133.342200 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -488.721715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.721715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.164634 (E_RNA) where: Base-Base interactions energy: -355.604 where: short stacking energy: -140.138 Base-Backbone interact. energy: -0.004 local terms energy: -133.557066 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -41.059 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: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -573.865008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.865008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.078493 (E_RNA) where: Base-Base interactions energy: -414.791 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.074 local terms energy: -159.212851 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -567.028092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.028092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.523946 (E_RNA) where: Base-Base interactions energy: -409.574 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.437 local terms energy: -157.512743 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -46.735 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: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -560.992672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.992672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.374893 (E_RNA) where: Base-Base interactions energy: -407.079 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.052 local terms energy: -154.796147 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -546.336309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.336309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.400912 (E_RNA) where: Base-Base interactions energy: -397.720 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.062 local terms energy: -148.618457 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -45.423 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: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -544.480393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.480393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.645880 (E_RNA) where: Base-Base interactions energy: -395.756 where: short stacking energy: -151.790 Base-Backbone interact. energy: -0.002 local terms energy: -149.421379 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -524.921399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.921399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.069580 (E_RNA) where: Base-Base interactions energy: -379.625 where: short stacking energy: -149.076 Base-Backbone interact. energy: -0.536 local terms energy: -144.908774 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -532.156180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.156180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.793070 (E_RNA) where: Base-Base interactions energy: -386.870 where: short stacking energy: -158.244 Base-Backbone interact. energy: -0.002 local terms energy: -145.921433 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -44.942 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: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -515.673557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.673557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.070218 (E_RNA) where: Base-Base interactions energy: -374.290 where: short stacking energy: -148.591 Base-Backbone interact. energy: -0.034 local terms energy: -141.746132 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -498.048133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.048133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.469364 (E_RNA) where: Base-Base interactions energy: -375.718 where: short stacking energy: -147.067 Base-Backbone interact. energy: -0.001 local terms energy: -122.750983 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -511.690877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.690877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.856184 (E_RNA) where: Base-Base interactions energy: -372.980 where: short stacking energy: -143.079 Base-Backbone interact. energy: -0.076 local terms energy: -138.800264 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -42.630 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: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -574.521096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.521096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.564005 (E_RNA) where: Base-Base interactions energy: -411.993 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.045 local terms energy: -162.526131 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -47.128 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: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -575.359274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.359274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.475402 (E_RNA) where: Base-Base interactions energy: -409.983 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.027 local terms energy: -165.465140 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -47.430 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: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -560.705343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.705343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.827797 (E_RNA) where: Base-Base interactions energy: -402.128 where: short stacking energy: -160.507 Base-Backbone interact. energy: -0.001 local terms energy: -158.699036 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -564.677998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.677998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.923251 (E_RNA) where: Base-Base interactions energy: -400.356 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.880 local terms energy: -163.686983 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -49.539 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: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -548.570011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.570011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.754713 (E_RNA) where: Base-Base interactions energy: -397.689 where: short stacking energy: -153.815 Base-Backbone interact. energy: -0.071 local terms energy: -150.994942 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -531.478677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.478677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.821957 (E_RNA) where: Base-Base interactions energy: -382.731 where: short stacking energy: -149.419 Base-Backbone interact. energy: -0.041 local terms energy: -149.050214 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -519.874126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.874126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.244764 (E_RNA) where: Base-Base interactions energy: -376.082 where: short stacking energy: -144.748 Base-Backbone interact. energy: -0.070 local terms energy: -144.485871 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -504.679155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.679155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.707866 (E_RNA) where: Base-Base interactions energy: -371.447 where: short stacking energy: -143.907 Base-Backbone interact. energy: -0.434 local terms energy: -133.827140 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 1.029 (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: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -508.019330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.019330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.616092 (E_RNA) where: Base-Base interactions energy: -376.110 where: short stacking energy: -147.075 Base-Backbone interact. energy: -0.002 local terms energy: -132.504299 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -46.159 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: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -518.845284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.845284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.266261 (E_RNA) where: Base-Base interactions energy: -367.387 where: short stacking energy: -141.011 Base-Backbone interact. energy: -0.390 local terms energy: -151.690263 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -580.483351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.483351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.919418 (E_RNA) where: Base-Base interactions energy: -414.242 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.004 local terms energy: -167.462999 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -563.048616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.048616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.422471 (E_RNA) where: Base-Base interactions energy: -404.066 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.001 local terms energy: -159.355087 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -49.404 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: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -551.180781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.180781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.749289 (E_RNA) where: Base-Base interactions energy: -402.801 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.607 local terms energy: -148.340434 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -547.373768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.373768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.500397 (E_RNA) where: Base-Base interactions energy: -402.198 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.042 local terms energy: -145.278801 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.127 (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: 482 Temperature: 1.100000 Total energy: -535.628888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.628888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.845784 (E_RNA) where: Base-Base interactions energy: -391.468 where: short stacking energy: -151.910 Base-Backbone interact. energy: -0.418 local terms energy: -143.959794 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -553.824708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.824708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.401832 (E_RNA) where: Base-Base interactions energy: -396.202 where: short stacking energy: -156.682 Base-Backbone interact. energy: -0.003 local terms energy: -158.196633 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -50.003 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: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -536.740983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.740983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.069838 (E_RNA) where: Base-Base interactions energy: -389.574 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.011 local terms energy: -147.485029 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -47.132 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: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -510.603772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.603772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.791050 (E_RNA) where: Base-Base interactions energy: -376.508 where: short stacking energy: -143.691 Base-Backbone interact. energy: -0.067 local terms energy: -134.215721 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -506.930626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.930626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.008595 (E_RNA) where: Base-Base interactions energy: -377.684 where: short stacking energy: -139.464 Base-Backbone interact. energy: -0.016 local terms energy: -129.308714 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -42.838 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: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -502.748974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.748974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.002985 (E_RNA) where: Base-Base interactions energy: -372.265 where: short stacking energy: -145.449 Base-Backbone interact. energy: -0.001 local terms energy: -130.737273 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -45.005 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: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -575.808842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.808842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.971462 (E_RNA) where: Base-Base interactions energy: -409.463 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.011 local terms energy: -166.497034 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -48.527 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: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -556.943994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.943994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.339957 (E_RNA) where: Base-Base interactions energy: -393.583 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.089 local terms energy: -163.668279 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -50.633 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: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -555.909450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.909450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.315532 (E_RNA) where: Base-Base interactions energy: -399.238 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.319 local terms energy: -156.758254 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -554.104032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.104032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.383673 (E_RNA) where: Base-Base interactions energy: -400.558 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.001 local terms energy: -154.323189 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -541.482531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.482531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.702676 (E_RNA) where: Base-Base interactions energy: -394.507 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.002 local terms energy: -147.194236 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -542.019245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.019245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.238582 (E_RNA) where: Base-Base interactions energy: -399.000 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.002 local terms energy: -143.776825 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -526.411543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.411543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.018395 (E_RNA) where: Base-Base interactions energy: -388.109 where: short stacking energy: -153.167 Base-Backbone interact. energy: -0.042 local terms energy: -139.643873 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -42.600 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -513.969234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.969234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.309464 (E_RNA) where: Base-Base interactions energy: -370.106 where: short stacking energy: -142.113 Base-Backbone interact. energy: 0.314 local terms energy: -145.061488 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -495.007743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.007743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.305090 (E_RNA) where: Base-Base interactions energy: -368.844 where: short stacking energy: -141.600 Base-Backbone interact. energy: -0.371 local terms energy: -127.101943 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -497.786312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.786312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.103379 (E_RNA) where: Base-Base interactions energy: -365.530 where: short stacking energy: -136.227 Base-Backbone interact. energy: -0.181 local terms energy: -132.392610 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -568.039052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.039052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.168444 (E_RNA) where: Base-Base interactions energy: -414.960 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.001 local terms energy: -154.460181 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -570.791155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.791155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.118711 (E_RNA) where: Base-Base interactions energy: -403.669 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.076 local terms energy: -167.373598 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -47.906 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: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -563.574095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.574095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.859098 (E_RNA) where: Base-Base interactions energy: -406.598 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.001 local terms energy: -157.260059 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -552.325421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.325421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.576146 (E_RNA) where: Base-Base interactions energy: -395.765 where: short stacking energy: -155.617 Base-Backbone interact. energy: -0.006 local terms energy: -156.805203 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -46.370 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: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -557.907750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.907750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.090470 (E_RNA) where: Base-Base interactions energy: -400.309 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.273 local terms energy: -157.508537 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -525.959569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.959569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.230109 (E_RNA) where: Base-Base interactions energy: -375.316 where: short stacking energy: -150.733 Base-Backbone interact. energy: -0.055 local terms energy: -150.859217 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -44.930 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: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -529.452874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.452874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.777881 (E_RNA) where: Base-Base interactions energy: -385.999 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.091 local terms energy: -144.299569 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -519.384400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.384400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.682602 (E_RNA) where: Base-Base interactions energy: -385.567 where: short stacking energy: -150.967 Base-Backbone interact. energy: -0.034 local terms energy: -134.903357 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -495.382785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.382785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.767745 (E_RNA) where: Base-Base interactions energy: -369.205 where: short stacking energy: -146.806 Base-Backbone interact. energy: -0.005 local terms energy: -127.146302 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -501.577622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.577622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.609138 (E_RNA) where: Base-Base interactions energy: -372.133 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.001 local terms energy: -130.474918 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -575.142255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.142255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.723947 (E_RNA) where: Base-Base interactions energy: -407.933 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.253 local terms energy: -167.538286 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -47.930 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: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -568.571814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.571814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.909527 (E_RNA) where: Base-Base interactions energy: -408.348 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.062 local terms energy: -160.499576 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -553.571760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.571760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.832709 (E_RNA) where: Base-Base interactions energy: -400.274 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.194 local terms energy: -153.502127 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -555.811217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.811217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.226765 (E_RNA) where: Base-Base interactions energy: -411.661 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.001 local terms energy: -144.564693 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -47.154 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: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -543.344115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.344115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.846375 (E_RNA) where: Base-Base interactions energy: -392.632 where: short stacking energy: -150.725 Base-Backbone interact. energy: -0.013 local terms energy: -151.201480 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -527.359038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.359038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.713562 (E_RNA) where: Base-Base interactions energy: -379.683 where: short stacking energy: -143.237 Base-Backbone interact. energy: -0.156 local terms energy: -147.874805 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -521.445052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.445052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.059054 (E_RNA) where: Base-Base interactions energy: -395.672 where: short stacking energy: -159.171 Base-Backbone interact. energy: -0.006 local terms energy: -126.380408 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -41.143 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: 485 Temperature: 1.250000 Total energy: -515.973824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.973824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.573127 (E_RNA) where: Base-Base interactions energy: -372.679 where: short stacking energy: -144.717 Base-Backbone interact. energy: -0.036 local terms energy: -143.858250 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -44.298 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: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -506.247050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.247050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.770423 (E_RNA) where: Base-Base interactions energy: -376.629 where: short stacking energy: -149.521 Base-Backbone interact. energy: -0.008 local terms energy: -130.132524 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -47.797 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: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -497.422161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.422161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.495141 (E_RNA) where: Base-Base interactions energy: -361.229 where: short stacking energy: -141.447 Base-Backbone interact. energy: -0.099 local terms energy: -137.167382 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -44.455 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: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -576.531494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.531494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.883693 (E_RNA) where: Base-Base interactions energy: -418.063 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.042 local terms energy: -158.912104 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -563.241226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.241226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.430956 (E_RNA) where: Base-Base interactions energy: -408.810 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.016 local terms energy: -154.604760 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -554.962522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.962522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.086096 (E_RNA) where: Base-Base interactions energy: -400.900 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.001 local terms energy: -154.785722 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -539.204391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.204391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.285945 (E_RNA) where: Base-Base interactions energy: -387.076 where: short stacking energy: -146.127 Base-Backbone interact. energy: -0.006 local terms energy: -152.204430 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -45.441 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: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -554.068322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.068322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.464337 (E_RNA) where: Base-Base interactions energy: -399.221 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.329 local terms energy: -154.914697 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -47.474 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: 486 Temperature: 1.150000 Total energy: -535.569006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.569006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.585753 (E_RNA) where: Base-Base interactions energy: -388.703 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.047 local terms energy: -146.834893 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.017 (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: 486 Temperature: 1.200000 Total energy: -523.716955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.716955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.033990 (E_RNA) where: Base-Base interactions energy: -380.557 where: short stacking energy: -148.863 Base-Backbone interact. energy: -0.185 local terms energy: -143.292277 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -42.869 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: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -509.972213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.972213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.264300 (E_RNA) where: Base-Base interactions energy: -369.994 where: short stacking energy: -144.071 Base-Backbone interact. energy: -0.008 local terms energy: -140.262178 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -47.894 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: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -505.163787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.163787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.166342 (E_RNA) where: Base-Base interactions energy: -371.367 where: short stacking energy: -146.417 Base-Backbone interact. energy: -0.010 local terms energy: -134.788625 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -499.681378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.681378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.911991 (E_RNA) where: Base-Base interactions energy: -355.500 where: short stacking energy: -134.777 Base-Backbone interact. energy: -0.001 local terms energy: -144.410578 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -45.536 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: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -569.401240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.401240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.598259 (E_RNA) where: Base-Base interactions energy: -402.059 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.001 local terms energy: -167.880160 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -569.758440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.758440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.868112 (E_RNA) where: Base-Base interactions energy: -416.733 where: short stacking energy: -165.926 Base-Backbone interact. energy: -0.002 local terms energy: -153.133172 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -555.829631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.829631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.946776 (E_RNA) where: Base-Base interactions energy: -405.911 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.050 local terms energy: -150.721761 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -553.044939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.044939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.180464 (E_RNA) where: Base-Base interactions energy: -400.363 where: short stacking energy: -154.592 Base-Backbone interact. energy: -0.004 local terms energy: -152.813778 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -546.842038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.842038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.015012 (E_RNA) where: Base-Base interactions energy: -390.061 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.001 local terms energy: -156.953463 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -46.468 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: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -539.346502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.346502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.101734 (E_RNA) where: Base-Base interactions energy: -397.202 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.004 local terms energy: -142.895887 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -47.800 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: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -507.829907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.829907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.310029 (E_RNA) where: Base-Base interactions energy: -374.497 where: short stacking energy: -141.010 Base-Backbone interact. energy: -0.630 local terms energy: -133.183224 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -501.621953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.621953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.496096 (E_RNA) where: Base-Base interactions energy: -377.068 where: short stacking energy: -150.184 Base-Backbone interact. energy: -0.158 local terms energy: -125.270148 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -41.096 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: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -511.894370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.894370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.682172 (E_RNA) where: Base-Base interactions energy: -385.256 where: short stacking energy: -145.530 Base-Backbone interact. energy: -0.112 local terms energy: -127.509041 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -507.723745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.723745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.974414 (E_RNA) where: Base-Base interactions energy: -376.732 where: short stacking energy: -144.232 Base-Backbone interact. energy: -0.759 local terms energy: -130.715529 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -569.452444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.452444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.824819 (E_RNA) where: Base-Base interactions energy: -401.547 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.005 local terms energy: -169.212529 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -572.175527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.175527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.339333 (E_RNA) where: Base-Base interactions energy: -407.983 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.163 local terms energy: -164.192394 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -50.905 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: 488 Temperature: 1.000000 Total energy: -547.329827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.329827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.611709 (E_RNA) where: Base-Base interactions energy: -400.689 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.008 local terms energy: -146.914322 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -45.565 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: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -562.703226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.703226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.759874 (E_RNA) where: Base-Base interactions energy: -407.362 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.014 local terms energy: -155.384554 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -550.002998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.002998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.285316 (E_RNA) where: Base-Base interactions energy: -401.585 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.002 local terms energy: -153.836457 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -538.521981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.521981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.668466 (E_RNA) where: Base-Base interactions energy: -389.032 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.000 local terms energy: -149.636171 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -512.001393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.001393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.243293 (E_RNA) where: Base-Base interactions energy: -375.742 where: short stacking energy: -140.731 Base-Backbone interact. energy: -0.005 local terms energy: -136.496845 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -518.607429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.607429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.475278 (E_RNA) where: Base-Base interactions energy: -382.539 where: short stacking energy: -144.568 Base-Backbone interact. energy: 0.421 local terms energy: -137.357633 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -510.946552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.946552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.157558 (E_RNA) where: Base-Base interactions energy: -374.952 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.007 local terms energy: -136.198595 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -45.302 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: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -504.315568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.315568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.707932 (E_RNA) where: Base-Base interactions energy: -359.792 where: short stacking energy: -135.308 Base-Backbone interact. energy: -0.024 local terms energy: -145.735382 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -568.450366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.450366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.584044 (E_RNA) where: Base-Base interactions energy: -402.672 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.002 local terms energy: -165.909993 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -570.465111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.465111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.652944 (E_RNA) where: Base-Base interactions energy: -416.040 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.036 local terms energy: -154.576863 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -47.917 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: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -552.379257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.379257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.463052 (E_RNA) where: Base-Base interactions energy: -406.616 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.001 local terms energy: -145.845857 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -556.256696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.256696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.297805 (E_RNA) where: Base-Base interactions energy: -397.308 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.004 local terms energy: -158.986138 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -49.786 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: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -549.982761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.982761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.295035 (E_RNA) where: Base-Base interactions energy: -399.119 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.000 local terms energy: -151.176240 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -528.267409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.267409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.954975 (E_RNA) where: Base-Base interactions energy: -386.300 where: short stacking energy: -154.017 Base-Backbone interact. energy: -0.157 local terms energy: -142.498360 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -533.469904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.469904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.929967 (E_RNA) where: Base-Base interactions energy: -387.089 where: short stacking energy: -153.116 Base-Backbone interact. energy: -0.001 local terms energy: -146.839946 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -521.806031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.806031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.443886 (E_RNA) where: Base-Base interactions energy: -372.283 where: short stacking energy: -150.254 Base-Backbone interact. energy: -0.006 local terms energy: -150.154495 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -46.735 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: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -511.890229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.890229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.208166 (E_RNA) where: Base-Base interactions energy: -376.337 where: short stacking energy: -151.909 Base-Backbone interact. energy: -0.604 local terms energy: -135.266644 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -490.911780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.911780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.707433 (E_RNA) where: Base-Base interactions energy: -363.934 where: short stacking energy: -138.288 Base-Backbone interact. energy: -0.167 local terms energy: -127.904518 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -590.531108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.531108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.643271 (E_RNA) where: Base-Base interactions energy: -418.258 where: short stacking energy: -172.062 Base-Backbone interact. energy: -0.000 local terms energy: -172.385201 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -52.260 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: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -564.604232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.604232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.052247 (E_RNA) where: Base-Base interactions energy: -401.699 where: short stacking energy: -157.719 Base-Backbone interact. energy: 0.712 local terms energy: -164.065599 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -49.196 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: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -552.312672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.312672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.473423 (E_RNA) where: Base-Base interactions energy: -403.378 where: short stacking energy: -158.596 Base-Backbone interact. energy: -0.029 local terms energy: -149.066698 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -543.282623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.282623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.212806 (E_RNA) where: Base-Base interactions energy: -391.130 where: short stacking energy: -155.678 Base-Backbone interact. energy: -0.001 local terms energy: -153.082322 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -46.342 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: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -534.547627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.547627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.852901 (E_RNA) where: Base-Base interactions energy: -388.662 where: short stacking energy: -151.622 Base-Backbone interact. energy: -0.578 local terms energy: -145.612246 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -44.727 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: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -520.236830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.236830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.022189 (E_RNA) where: Base-Base interactions energy: -381.449 where: short stacking energy: -142.976 Base-Backbone interact. energy: -0.296 local terms energy: -139.277650 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -45.066 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: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -519.736822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.736822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.354497 (E_RNA) where: Base-Base interactions energy: -380.961 where: short stacking energy: -142.557 Base-Backbone interact. energy: -0.666 local terms energy: -138.728087 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -526.603054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.603054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.147389 (E_RNA) where: Base-Base interactions energy: -385.573 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.001 local terms energy: -141.705116 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -506.597533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.597533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.109339 (E_RNA) where: Base-Base interactions energy: -363.782 where: short stacking energy: -135.872 Base-Backbone interact. energy: -0.030 local terms energy: -143.297471 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -495.308935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.308935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.510336 (E_RNA) where: Base-Base interactions energy: -366.303 where: short stacking energy: -143.425 Base-Backbone interact. energy: -0.084 local terms energy: -132.802352 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.679 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -567.037022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.037022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.081617 (E_RNA) where: Base-Base interactions energy: -403.500 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.317 local terms energy: -163.618322 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -562.437748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.437748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.513035 (E_RNA) where: Base-Base interactions energy: -400.532 where: short stacking energy: -151.541 Base-Backbone interact. energy: -0.031 local terms energy: -161.950721 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -557.386851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.386851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.455625 (E_RNA) where: Base-Base interactions energy: -410.225 where: short stacking energy: -157.951 Base-Backbone interact. energy: -0.001 local terms energy: -147.229526 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -48.995 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: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -551.090350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.090350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.323275 (E_RNA) where: Base-Base interactions energy: -390.144 where: short stacking energy: -153.453 Base-Backbone interact. energy: 0.049 local terms energy: -161.227593 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -536.574318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.574318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.882618 (E_RNA) where: Base-Base interactions energy: -394.750 where: short stacking energy: -154.175 Base-Backbone interact. energy: -0.322 local terms energy: -142.212237 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -527.953063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.953063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.230261 (E_RNA) where: Base-Base interactions energy: -377.118 where: short stacking energy: -148.983 Base-Backbone interact. energy: -0.159 local terms energy: -150.953287 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -46.025 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: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -520.328356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.328356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.487479 (E_RNA) where: Base-Base interactions energy: -377.350 where: short stacking energy: -142.021 Base-Backbone interact. energy: -0.092 local terms energy: -143.720737 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.159 (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: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -528.907283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.907283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.020739 (E_RNA) where: Base-Base interactions energy: -387.288 where: short stacking energy: -150.670 Base-Backbone interact. energy: -0.001 local terms energy: -141.732141 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -47.358 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: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -510.744817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.744817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.751218 (E_RNA) where: Base-Base interactions energy: -382.046 where: short stacking energy: -148.594 Base-Backbone interact. energy: 0.414 local terms energy: -129.119504 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -40.188 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: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -518.405232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.405232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.057007 (E_RNA) where: Base-Base interactions energy: -371.317 where: short stacking energy: -138.123 Base-Backbone interact. energy: -0.339 local terms energy: -147.400956 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -44.800 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: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -573.555267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.555267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.847398 (E_RNA) where: Base-Base interactions energy: -406.266 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.682 local terms energy: -166.899367 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -51.490 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: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -562.904043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.904043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.078793 (E_RNA) where: Base-Base interactions energy: -406.394 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.001 local terms energy: -156.891437 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -560.171726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.171726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.435761 (E_RNA) where: Base-Base interactions energy: -393.394 where: short stacking energy: -155.248 Base-Backbone interact. energy: 0.352 local terms energy: -167.393877 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -50.014 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: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -552.766045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.766045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.986592 (E_RNA) where: Base-Base interactions energy: -403.138 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.017 local terms energy: -149.831610 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -44.518 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: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -536.986121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.986121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.072905 (E_RNA) where: Base-Base interactions energy: -396.402 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.073 local terms energy: -140.598480 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -45.497 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: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -529.949154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.949154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.239920 (E_RNA) where: Base-Base interactions energy: -387.429 where: short stacking energy: -141.002 Base-Backbone interact. energy: -0.034 local terms energy: -142.777716 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -46.971 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: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -532.108334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.108334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.342765 (E_RNA) where: Base-Base interactions energy: -377.504 where: short stacking energy: -143.223 Base-Backbone interact. energy: -0.008 local terms energy: -154.831285 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -44.784 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: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -535.492551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.492551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.227956 (E_RNA) where: Base-Base interactions energy: -385.394 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.243 local terms energy: -150.591283 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -514.373468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.373468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.089600 (E_RNA) where: Base-Base interactions energy: -364.498 where: short stacking energy: -140.757 Base-Backbone interact. energy: -0.176 local terms energy: -151.415762 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -523.709417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.709417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.218479 (E_RNA) where: Base-Base interactions energy: -383.130 where: short stacking energy: -154.529 Base-Backbone interact. energy: -0.001 local terms energy: -141.087675 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -567.421670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.421670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.003577 (E_RNA) where: Base-Base interactions energy: -408.779 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.321 local terms energy: -158.903339 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -48.453 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: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -563.378572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.378572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.812574 (E_RNA) where: Base-Base interactions energy: -405.919 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.327 local terms energy: -157.566124 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -563.063459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.063459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.376210 (E_RNA) where: Base-Base interactions energy: -405.153 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.124 local terms energy: -158.099587 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -48.634 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: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -557.895337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.895337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.038650 (E_RNA) where: Base-Base interactions energy: -407.238 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.001 local terms energy: -150.799075 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -47.887 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: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -539.917705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.917705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.238070 (E_RNA) where: Base-Base interactions energy: -395.737 where: short stacking energy: -149.548 Base-Backbone interact. energy: -0.002 local terms energy: -144.499897 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -42.713 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: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -538.341239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.341239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.738568 (E_RNA) where: Base-Base interactions energy: -390.021 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.067 local terms energy: -148.733612 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -524.773810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.773810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.003819 (E_RNA) where: Base-Base interactions energy: -383.369 where: short stacking energy: -148.557 Base-Backbone interact. energy: -0.304 local terms energy: -142.239413 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -537.118976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.118976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.383541 (E_RNA) where: Base-Base interactions energy: -400.054 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.002 local terms energy: -137.327399 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -516.643509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.643509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.057886 (E_RNA) where: Base-Base interactions energy: -378.075 where: short stacking energy: -149.184 Base-Backbone interact. energy: -0.001 local terms energy: -138.981927 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -45.675 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: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -517.109669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.109669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.286033 (E_RNA) where: Base-Base interactions energy: -376.586 where: short stacking energy: -141.876 Base-Backbone interact. energy: -0.052 local terms energy: -140.648275 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -44.635 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: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -575.247289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.247289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.382643 (E_RNA) where: Base-Base interactions energy: -412.149 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.004 local terms energy: -163.390365 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -576.396523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.396523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.720065 (E_RNA) where: Base-Base interactions energy: -412.245 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.239 local terms energy: -164.235994 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -48.504 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: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -561.293790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.293790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.515565 (E_RNA) where: Base-Base interactions energy: -397.097 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.041 local terms energy: -165.076034 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -550.225506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.225506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.482397 (E_RNA) where: Base-Base interactions energy: -384.082 where: short stacking energy: -146.006 Base-Backbone interact. energy: -0.044 local terms energy: -166.356183 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -534.976454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.976454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.799695 (E_RNA) where: Base-Base interactions energy: -386.501 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.131 local terms energy: -149.167879 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -47.576 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: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -528.266087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.266087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.424656 (E_RNA) where: Base-Base interactions energy: -396.793 where: short stacking energy: -159.168 Base-Backbone interact. energy: 0.171 local terms energy: -132.763158 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -533.858687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.858687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.678403 (E_RNA) where: Base-Base interactions energy: -392.830 where: short stacking energy: -155.351 Base-Backbone interact. energy: -0.402 local terms energy: -141.446786 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -519.585401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.585401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.077562 (E_RNA) where: Base-Base interactions energy: -383.075 where: short stacking energy: -149.919 Base-Backbone interact. energy: -0.002 local terms energy: -137.000557 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -47.103 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: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -517.210036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.210036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.811077 (E_RNA) where: Base-Base interactions energy: -371.043 where: short stacking energy: -145.203 Base-Backbone interact. energy: -0.186 local terms energy: -146.582743 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -45.921 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: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -512.667104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.667104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.240080 (E_RNA) where: Base-Base interactions energy: -378.662 where: short stacking energy: -145.878 Base-Backbone interact. energy: 0.641 local terms energy: -135.219343 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -44.758 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: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -577.264192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.264192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.409584 (E_RNA) where: Base-Base interactions energy: -412.243 where: short stacking energy: -170.940 Base-Backbone interact. energy: -0.001 local terms energy: -165.164808 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -47.905 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: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -571.614345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.614345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.876271 (E_RNA) where: Base-Base interactions energy: -406.231 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.057 local terms energy: -165.588657 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -50.626 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: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -557.460861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.460861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.520334 (E_RNA) where: Base-Base interactions energy: -395.336 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.143 local terms energy: -162.041260 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -50.464 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: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -566.869938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.869938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.344858 (E_RNA) where: Base-Base interactions energy: -397.791 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.122 local terms energy: -169.431361 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -49.440 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: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -534.590358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.590358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.835202 (E_RNA) where: Base-Base interactions energy: -373.163 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.030 local terms energy: -161.642413 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -527.020629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.020629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.092893 (E_RNA) where: Base-Base interactions energy: -382.445 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.295 local terms energy: -146.049739 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -518.655847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.655847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.975741 (E_RNA) where: Base-Base interactions energy: -386.441 where: short stacking energy: -151.578 Base-Backbone interact. energy: -0.003 local terms energy: -132.848125 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -518.578839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.578839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.670623 (E_RNA) where: Base-Base interactions energy: -365.862 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.004 local terms energy: -153.803660 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -46.327 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: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -521.131561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.131561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.864815 (E_RNA) where: Base-Base interactions energy: -390.432 where: short stacking energy: -151.358 Base-Backbone interact. energy: -0.624 local terms energy: -130.808811 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -513.589362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.589362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.369073 (E_RNA) where: Base-Base interactions energy: -375.303 where: short stacking energy: -144.705 Base-Backbone interact. energy: -0.043 local terms energy: -139.023061 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -580.017671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.017671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.192128 (E_RNA) where: Base-Base interactions energy: -410.691 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.005 local terms energy: -169.878421 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -567.639872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.639872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.016108 (E_RNA) where: Base-Base interactions energy: -403.300 where: short stacking energy: -160.156 Base-Backbone interact. energy: -0.280 local terms energy: -164.436404 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -48.440 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: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -556.734082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.734082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.159474 (E_RNA) where: Base-Base interactions energy: -399.495 where: short stacking energy: -156.819 Base-Backbone interact. energy: -0.019 local terms energy: -158.110257 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -547.261867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.261867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.749291 (E_RNA) where: Base-Base interactions energy: -388.174 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.053 local terms energy: -159.521629 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -45.636 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: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -536.284590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.284590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.484094 (E_RNA) where: Base-Base interactions energy: -388.942 where: short stacking energy: -150.847 Base-Backbone interact. energy: -0.639 local terms energy: -149.869210 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.966 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -529.014809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.014809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.526505 (E_RNA) where: Base-Base interactions energy: -383.105 where: short stacking energy: -146.119 Base-Backbone interact. energy: -0.037 local terms energy: -146.384666 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -43.569 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: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -552.174038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.174038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.492888 (E_RNA) where: Base-Base interactions energy: -393.903 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.854 local terms energy: -157.735870 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -507.463588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.463588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.769347 (E_RNA) where: Base-Base interactions energy: -370.377 where: short stacking energy: -144.455 Base-Backbone interact. energy: 0.069 local terms energy: -137.461402 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -519.245749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.245749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.956163 (E_RNA) where: Base-Base interactions energy: -370.110 where: short stacking energy: -144.214 Base-Backbone interact. energy: -0.016 local terms energy: -149.830023 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -487.768380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.768380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.658770 (E_RNA) where: Base-Base interactions energy: -353.575 where: short stacking energy: -136.068 Base-Backbone interact. energy: -0.005 local terms energy: -135.078370 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -44.953 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: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -572.079791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.079791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.297243 (E_RNA) where: Base-Base interactions energy: -408.580 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.001 local terms energy: -163.716806 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -47.711 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: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -566.689816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.689816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.905385 (E_RNA) where: Base-Base interactions energy: -403.710 where: short stacking energy: -166.104 Base-Backbone interact. energy: -0.000 local terms energy: -163.245123 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -553.512510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.512510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.848361 (E_RNA) where: Base-Base interactions energy: -405.412 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.057 local terms energy: -149.023992 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -552.245091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.245091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.320310 (E_RNA) where: Base-Base interactions energy: -401.980 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.047 local terms energy: -150.292809 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -547.023734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.023734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.242357 (E_RNA) where: Base-Base interactions energy: -392.103 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.043 local terms energy: -155.096450 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -541.618506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.618506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.889833 (E_RNA) where: Base-Base interactions energy: -402.276 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.427 local terms energy: -139.186971 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -528.402959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.402959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.866693 (E_RNA) where: Base-Base interactions energy: -382.739 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.047 local terms energy: -146.080688 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -43.389 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: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -507.712585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.712585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.933354 (E_RNA) where: Base-Base interactions energy: -362.391 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.003 local terms energy: -145.538638 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -43.691 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: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -502.540436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.540436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.711999 (E_RNA) where: Base-Base interactions energy: -376.637 where: short stacking energy: -140.441 Base-Backbone interact. energy: -0.377 local terms energy: -125.698728 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -40.971 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: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -497.821600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.821600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.852979 (E_RNA) where: Base-Base interactions energy: -376.806 where: short stacking energy: -153.989 Base-Backbone interact. energy: -0.067 local terms energy: -122.690259 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -581.921694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.921694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.198779 (E_RNA) where: Base-Base interactions energy: -411.497 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.001 local terms energy: -170.701056 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -47.945 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: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -559.714628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.714628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.942364 (E_RNA) where: Base-Base interactions energy: -402.392 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.008 local terms energy: -157.542201 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.653 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: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -565.370738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.370738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.760931 (E_RNA) where: Base-Base interactions energy: -410.690 where: short stacking energy: -164.898 Base-Backbone interact. energy: -0.000 local terms energy: -155.070612 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -552.541093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.541093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.753764 (E_RNA) where: Base-Base interactions energy: -393.687 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.004 local terms energy: -159.062335 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -47.589 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: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -537.267483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.267483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.582037 (E_RNA) where: Base-Base interactions energy: -386.331 where: short stacking energy: -146.990 Base-Backbone interact. energy: -0.001 local terms energy: -151.249870 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -44.481 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: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -536.601816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.601816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.911650 (E_RNA) where: Base-Base interactions energy: -384.641 where: short stacking energy: -153.608 Base-Backbone interact. energy: -0.288 local terms energy: -151.982268 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -536.082061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.082061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.821660 (E_RNA) where: Base-Base interactions energy: -386.352 where: short stacking energy: -154.481 Base-Backbone interact. energy: -0.054 local terms energy: -150.415630 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -505.182566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.182566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.465590 (E_RNA) where: Base-Base interactions energy: -364.526 where: short stacking energy: -138.487 Base-Backbone interact. energy: -0.008 local terms energy: -140.931461 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -504.617594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.617594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.073966 (E_RNA) where: Base-Base interactions energy: -379.823 where: short stacking energy: -149.548 Base-Backbone interact. energy: -0.055 local terms energy: -125.196666 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -41.513 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: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -500.079162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.079162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.546909 (E_RNA) where: Base-Base interactions energy: -363.271 where: short stacking energy: -137.968 Base-Backbone interact. energy: -0.073 local terms energy: -137.202203 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -45.433 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: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -577.450804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.450804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.602185 (E_RNA) where: Base-Base interactions energy: -410.813 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.004 local terms energy: -166.784768 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -567.629275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.629275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.874483 (E_RNA) where: Base-Base interactions energy: -410.885 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.001 local terms energy: -156.988844 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -45.638 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: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -561.099578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.099578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.256614 (E_RNA) where: Base-Base interactions energy: -406.236 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.016 local terms energy: -155.004230 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -48.388 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: 6 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -553.690572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.690572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.955699 (E_RNA) where: Base-Base interactions energy: -402.671 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.002 local terms energy: -151.282786 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -47.841 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: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -541.087362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.087362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.403161 (E_RNA) where: Base-Base interactions energy: -385.078 where: short stacking energy: -147.546 Base-Backbone interact. energy: -0.011 local terms energy: -156.314510 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -541.927628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.927628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.082106 (E_RNA) where: Base-Base interactions energy: -393.825 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.520 local terms energy: -147.737667 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -533.187701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.187701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.328042 (E_RNA) where: Base-Base interactions energy: -386.937 where: short stacking energy: -149.172 Base-Backbone interact. energy: -0.124 local terms energy: -147.129968 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -522.981099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.981099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.625101 (E_RNA) where: Base-Base interactions energy: -376.895 where: short stacking energy: -150.929 Base-Backbone interact. energy: -0.042 local terms energy: -148.636887 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -510.269333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.269333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.745553 (E_RNA) where: Base-Base interactions energy: -377.509 where: short stacking energy: -146.440 Base-Backbone interact. energy: -0.323 local terms energy: -132.913786 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -43.910 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: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -488.783193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.783193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.811214 (E_RNA) where: Base-Base interactions energy: -358.727 where: short stacking energy: -142.226 Base-Backbone interact. energy: -0.229 local terms energy: -130.855344 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -42.888 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: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -583.639378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.639378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.870463 (E_RNA) where: Base-Base interactions energy: -414.642 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.001 local terms energy: -169.227453 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -49.196 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: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -570.449325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.449325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.492504 (E_RNA) where: Base-Base interactions energy: -403.901 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.005 local terms energy: -167.018036 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -562.359830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.359830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.602768 (E_RNA) where: Base-Base interactions energy: -407.362 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.091 local terms energy: -155.149394 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -47.159 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: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -549.226273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.226273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.330646 (E_RNA) where: Base-Base interactions energy: -393.242 where: short stacking energy: -150.063 Base-Backbone interact. energy: -0.001 local terms energy: -156.087622 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -540.321526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.321526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.207588 (E_RNA) where: Base-Base interactions energy: -396.595 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.262 local terms energy: -144.350477 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -524.142587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.142587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.490399 (E_RNA) where: Base-Base interactions energy: -381.809 where: short stacking energy: -144.613 Base-Backbone interact. energy: -0.007 local terms energy: -142.675011 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -521.466887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.466887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.323567 (E_RNA) where: Base-Base interactions energy: -389.780 where: short stacking energy: -154.643 Base-Backbone interact. energy: -0.245 local terms energy: -132.298998 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -511.567682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.567682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.195989 (E_RNA) where: Base-Base interactions energy: -371.419 where: short stacking energy: -143.319 Base-Backbone interact. energy: -0.090 local terms energy: -140.754974 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -495.479584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.479584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.267585 (E_RNA) where: Base-Base interactions energy: -360.078 where: short stacking energy: -133.746 Base-Backbone interact. energy: -0.240 local terms energy: -135.948809 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -43.356 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: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -480.672982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.672982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.021224 (E_RNA) where: Base-Base interactions energy: -366.615 where: short stacking energy: -133.387 Base-Backbone interact. energy: -0.164 local terms energy: -114.242287 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -576.595057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.595057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.892056 (E_RNA) where: Base-Base interactions energy: -407.400 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.002 local terms energy: -169.489892 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -50.849 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: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -582.349488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.349488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.583868 (E_RNA) where: Base-Base interactions energy: -411.531 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.001 local terms energy: -171.444700 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -568.249721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.249721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.760715 (E_RNA) where: Base-Base interactions energy: -404.950 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.009 local terms energy: -163.800931 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -540.151315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.151315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.338673 (E_RNA) where: Base-Base interactions energy: -395.464 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.004 local terms energy: -144.870651 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -47.620 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: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -536.990472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.990472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.172203 (E_RNA) where: Base-Base interactions energy: -393.343 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.009 local terms energy: -143.820589 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -541.415066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.415066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.907909 (E_RNA) where: Base-Base interactions energy: -388.805 where: short stacking energy: -153.750 Base-Backbone interact. energy: 0.581 local terms energy: -153.683253 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -43.455 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: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -518.364904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.364904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.511541 (E_RNA) where: Base-Base interactions energy: -374.838 where: short stacking energy: -148.352 Base-Backbone interact. energy: -0.189 local terms energy: -144.597831 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -525.774006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.774006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.080775 (E_RNA) where: Base-Base interactions energy: -387.974 where: short stacking energy: -152.276 Base-Backbone interact. energy: -0.076 local terms energy: -142.695394 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.664 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -497.866778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.866778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.198620 (E_RNA) where: Base-Base interactions energy: -365.055 where: short stacking energy: -138.452 Base-Backbone interact. energy: -0.239 local terms energy: -133.035519 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -497.577545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.577545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.417912 (E_RNA) where: Base-Base interactions energy: -359.318 where: short stacking energy: -135.151 Base-Backbone interact. energy: -0.233 local terms energy: -138.866229 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -40.978 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) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 18121557 moves confirmed later: 19604124 all moves confirmed: 37725681 percent of confirmed moves: 4.715710 current total energy: -555.853356 recalc. total energy: -555.853356 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 17363875 moves confirmed later: 18733762 all moves confirmed: 36097637 percent of confirmed moves: 4.512205 current total energy: -509.084782 recalc. total energy: -509.084782 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 17124387 moves confirmed later: 18398673 all moves confirmed: 35523060 percent of confirmed moves: 4.440383 current total energy: -498.696726 recalc. total energy: -498.696726 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 17163718 moves confirmed later: 18475232 all moves confirmed: 35638950 percent of confirmed moves: 4.454869 current total energy: -503.932277 recalc. total energy: -503.932277 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 17453309 moves confirmed later: 18972090 all moves confirmed: 36425399 percent of confirmed moves: 4.553175 current total energy: -492.121794 recalc. total energy: -492.121794 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 17830390 moves confirmed later: 19244355 all moves confirmed: 37074745 percent of confirmed moves: 4.634343 current total energy: -492.541464 recalc. total energy: -492.541464 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 17298159 moves confirmed later: 18716625 all moves confirmed: 36014784 percent of confirmed moves: 4.501848 current total energy: -486.716345 recalc. total energy: -486.716345 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 17275331 moves confirmed later: 18606192 all moves confirmed: 35881523 percent of confirmed moves: 4.485190 current total energy: -450.465193 recalc. total energy: -450.465193 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 18261908 moves confirmed later: 19837472 all moves confirmed: 38099380 percent of confirmed moves: 4.762422 current total energy: -431.241193 recalc. total energy: -431.241193 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 17419814 moves confirmed later: 18844848 all moves confirmed: 36264662 percent of confirmed moves: 4.533083 current total energy: -454.582268 recalc. total energy: -454.582268 out arg RESULTS//1/GSK3B-3515d75c_01 Time of doing 8000000 iterations: 9127.201 seconds